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PUBCHEM-ZINC00601898

 MMsINC code: MMs02711493
Type: Neutral
Formula: C22H20ClN5O
SMILES:   Clc1cc(N2CCN(CC2=O)Cc2n(cnc2)Cc2ccc(cc2)C#N)ccc1
InChI:   InChI=1/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.889 g/mol  logS: -4.79988  SlogP: 3.83808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907828  Sterimol/B1: 2.51494  Sterimol/B2: 4.01194  Sterimol/B3: 5.63873
  Sterimol/B4: 6.32303  Sterimol/L: 19.9847 
 
 Surface and Volume Properties
  Accessible surface: 664.463  Positive charged surface: 381.368  Negative charged surface: 283.095  Volume: 381
  Hydrophobic surface: 518.219  Hydrophilic surface: 146.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02711494
PUBCHEM-ZINC00601898