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ENAMINE-ZINC06602439

 MMsINC code: MMs01683616
Type: Tautomer
Formula: C25H24ClN3
SMILES:   Clc1ccccc1-n1nc(-c2ccc(cc2)C)c(c1)CNC(C)c1ccccc1
InChI:   InChI=1/C25H24ClN3/c1-18-12-14-21(15-13-18)25-22(16-27-19(2)20-8-4-3-5-9-20)17-29(28-25)24-11-7-6-10-23(24)26/h3-15,17,19,27H,16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.941 g/mol  logS: -6.97779  SlogP: 6.71382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133844  Sterimol/B1: 2.35457  Sterimol/B2: 3.45245  Sterimol/B3: 5.32869
  Sterimol/B4: 10.4923  Sterimol/L: 17.8772 
 
 Surface and Volume Properties
  Accessible surface: 706.793  Positive charged surface: 382.842  Negative charged surface: 323.95  Volume: 403.75
  Hydrophobic surface: 653.297  Hydrophilic surface: 53.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01683615
ENAMINE-ZINC06602439