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NCID-ZINC01661954

 MMsINC code: MMs02298833
Type: Neutral
Formula: C23H18ClN3
SMILES:   Clc1ccc(cc1)C=1n2c(nc3cc(C)c(cc23)C)C(=C2C=1CCC2)C#N
InChI:   InChI=1/C23H18ClN3/c1-13-10-20-21(11-14(13)2)27-22(15-6-8-16(24)9-7-15)18-5-3-4-17(18)19(12-25)23(27)26-20/h6-11H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.871 g/mol  logS: -7.32752  SlogP: 5.85791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555183  Sterimol/B1: 3.1616  Sterimol/B2: 3.64033  Sterimol/B3: 5.26469
  Sterimol/B4: 9.5741  Sterimol/L: 14.6909 
 
 Surface and Volume Properties
  Accessible surface: 605.11  Positive charged surface: 322.926  Negative charged surface: 282.184  Volume: 354
  Hydrophobic surface: 510.331  Hydrophilic surface: 94.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.