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ENAMINE-ZINC03293347

 MMsINC code: MMs01354495
Type: Neutral
Formula: C23H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1c2c([nH]c3c2cccc3)C(NC1)c1ccc(O)cc1
InChI:   InChI=1/C23H18Cl2N2O/c24-14-7-10-16(19(25)11-14)18-12-26-22(13-5-8-15(28)9-6-13)23-21(18)17-3-1-2-4-20(17)27-23/h1-11,18,22,26-28H,12H2/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.316 g/mol  logS: -6.26906  SlogP: 6.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118674  Sterimol/B1: 3.34678  Sterimol/B2: 4.28439  Sterimol/B3: 4.65823
  Sterimol/B4: 8.17729  Sterimol/L: 17.6642 
 
 Surface and Volume Properties
  Accessible surface: 631.969  Positive charged surface: 308.68  Negative charged surface: 319.954  Volume: 366.875
  Hydrophobic surface: 544.71  Hydrophilic surface: 87.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01354496
ENAMINE-ZINC03293347