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NCID-ZINC04544229
MMsINC code: MMs02391035
Type:
Neutral
Formula:
C
2
8
H
3
8
N
6
O
6
SMILES:
Oc1ccc(cc1)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C
)C)C(=O)N
InChI:
InChI=1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=153.805 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 554.648 g/mol
logS: -5.10695
SlogP: -0.76196
Reactive groups: 0
Topological Properties
Globularity: 0.0445647
Sterimol/B1: 2.13102
Sterimol/B2: 3.35561
Sterimol/B3: 6.64484
Sterimol/B4: 10.1228
Sterimol/L: 25.4595
Surface and Volume Properties
Accessible surface: 926.216
Positive charged surface: 603.264
Negative charged surface: 322.952
Volume: 529
Hydrophobic surface: 553.221
Hydrophilic surface: 372.995
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02391036
NCID-ZINC04544229