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ENAMINE-ZINC04863798

 MMsINC code: MMs01558470
Type: Tautomer
Formula: C24H18ClN3
SMILES:   Clc1ccc(cc1)C1=Nc2n(cc(n2)-c2ccccc2)C(C1)c1ccccc1
InChI:   InChI=1/C24H18ClN3/c25-20-13-11-18(12-14-20)21-15-23(19-9-5-2-6-10-19)28-16-22(27-24(28)26-21)17-7-3-1-4-8-17/h1-14,16,23H,15H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.882 g/mol  logS: -7.63652  SlogP: 6.4129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444627  Sterimol/B1: 3.44949  Sterimol/B2: 3.76097  Sterimol/B3: 3.91178
  Sterimol/B4: 9.60739  Sterimol/L: 18.7644 
 
 Surface and Volume Properties
  Accessible surface: 657.531  Positive charged surface: 330.406  Negative charged surface: 327.125  Volume: 368.5
  Hydrophobic surface: 610.045  Hydrophilic surface: 47.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01558469
ENAMINE-ZINC04863798