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IBS-ZINC02196349

 MMsINC code: MMs01798948
Type: Tautomer
Formula: C33H34ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)=CC(=
N2)C(C)(C)C
InChI:   InChI=1/C33H34ClN5/c1-33(2,3)29-22-30(39-32(36-29)28(23-35-39)24-14-16-27(34)17-15-24)37-18-20-38(21-19-37)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,31H,18-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.123 g/mol  logS: -8.51176  SlogP: 7.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603545  Sterimol/B1: 3.43347  Sterimol/B2: 3.7598  Sterimol/B3: 4.26977
  Sterimol/B4: 9.42255  Sterimol/L: 20.7581 
 
 Surface and Volume Properties
  Accessible surface: 860.315  Positive charged surface: 523.203  Negative charged surface: 337.112  Volume: 535.125
  Hydrophobic surface: 789.119  Hydrophilic surface: 71.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01798947
IBS-ZINC02196349