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PUBCHEM-ZINC05543832
MMsINC code: MMs03302933
Type:
Neutral
Formula:
C
2
5
H
3
0
N
8
O
SMILES:
O=C(NC12CC3CC(C1)CC(C2)C3)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc
1
InChI:
InChI=1/C25H30N8O/c1-33(13-18-12-28-22-20(29-18)21(26)30-24(27)31-22)19-4-2-17(3-5-19)23(34)32-25-9-14-6-15(10-25)8-16(7-14)11-25/h2-5,12,14-16H,6-11,13H2,1H3,(H,32,34)(H4,26,27,28,30,31)/t14-,15+,16-,25-
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=127.128 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 458.57 g/mol
logS: -5.9996
SlogP: 3.1856
Reactive groups: 0
Topological Properties
Globularity: 0.0505127
Sterimol/B1: 2.51042
Sterimol/B2: 3.38382
Sterimol/B3: 4.36455
Sterimol/B4: 9.59812
Sterimol/L: 20.0707
Surface and Volume Properties
Accessible surface: 730.026
Positive charged surface: 554.81
Negative charged surface: 175.216
Volume: 434.75
Hydrophobic surface: 478.274
Hydrophilic surface: 251.752
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.