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ENAMINE-ZINC03293352

 MMsINC code: MMs01354503
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)=103.271 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: 0.262602  Sterimol/B1: 3.82071  Sterimol/B2: 4.36366  Sterimol/B3: 4.95117
  Sterimol/B4: 8.35998  Sterimol/L: 13.6418 
 
 Surface and Volume Properties
  Accessible surface: 611.073  Positive charged surface: 289.787  Negative charged surface: 317.95  Volume: 368.125
  Hydrophobic surface: 517.48  Hydrophilic surface: 93.593
 
 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


MMs01354504
ENAMINE-ZINC03293352