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CHEMDIV-ZINC04794349

 MMsINC code: MMs00957222
Type: Neutral
Formula: C29H27ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cc
cc3)ccc1
InChI:   InChI=1/C29H27ClN4O2/c1-32-27(24-18-31-25-12-5-4-9-21(24)25)26(22-10-2-3-11-23(22)28(32)35)29(36)34-15-13-33(14-16-34)20-8-6-7-19(30)17-20/h2-12,17-18,26-27,31H,13-16H2,1H3/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.014 g/mol  logS: -6.21271  SlogP: 5.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190377  Sterimol/B1: 2.00236  Sterimol/B2: 3.38648  Sterimol/B3: 7.90587
  Sterimol/B4: 8.61638  Sterimol/L: 17.6024 
 
 Surface and Volume Properties
  Accessible surface: 707.175  Positive charged surface: 411.491  Negative charged surface: 292.593  Volume: 466.625
  Hydrophobic surface: 625.055  Hydrophilic surface: 82.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.