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IBS-ZINC02352536

 MMsINC code: MMs01840831
Type: Neutral
Formula: C32H31ClN4O2
SMILES:   Clc1cc(ccc1OC)-c1nn(cc1\C=C/C12NC(=O)CCN1c1c(cc(cc1)C)C2(C)C
)-c1ccccc1
InChI:   InChI=1/C32H31ClN4O2/c1-21-10-12-27-25(18-21)31(2,3)32(34-29(38)15-17-36(27)32)16-14-23-20-37(24-8-6-5-7-9-24)35-30(23)22-11-13-28(39-4)26(33)19-22/h5-14,16,18-20H,15,17H2,1-4H3,(H,34,38)/b16-14-/t32-/m1/s1

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Potential Energy
Epot(MMFF94)=237.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.079 g/mol  logS: -8.24039  SlogP: 6.53692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10486  Sterimol/B1: 3.73895  Sterimol/B2: 4.36958  Sterimol/B3: 4.6635
  Sterimol/B4: 11.2633  Sterimol/L: 18.5241 
 
 Surface and Volume Properties
  Accessible surface: 778.163  Positive charged surface: 447.757  Negative charged surface: 330.407  Volume: 510.625
  Hydrophobic surface: 691.45  Hydrophilic surface: 86.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.