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NCID-ZINC05052568
MMsINC code: MMs02433987
Type:
Neutral
Formula:
C
2
9
H
3
5
N
7
O
7
SMILES:
O(C(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc2)cc(nc3NC(=O)C)NC(=O)C)C)c
c1)CCC(OCC)=O)CC
InChI:
InChI=1/C29H35N7O7/c1-6-42-25(39)13-12-22(29(41)43-7-2)34-28(40)19-8-10-21(11-9-19)36(5)16-20-15-30-23-14-24(31-17(3)37)35-27(26(23)33-20)32-18(4)38/h8-11,14-15,22H,6-7,12-13,16H2,1-5H3,(H,34,40)(H2,31,32,35,37,38)/t22-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=151.958 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 593.641 g/mol
logS: -4.01617
SlogP: 2.8492
Reactive groups: 1
Topological Properties
Globularity: 0.041942
Sterimol/B1: 2.4729
Sterimol/B2: 3.37188
Sterimol/B3: 4.10051
Sterimol/B4: 14.6357
Sterimol/L: 21.6425
Surface and Volume Properties
Accessible surface: 901.961
Positive charged surface: 631.621
Negative charged surface: 270.34
Volume: 554
Hydrophobic surface: 625.413
Hydrophilic surface: 276.548
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.