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CHEMDIV-ZINC04914218

 MMsINC code: MMs00965746
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1ccc(N2C(c3c([nH]nc3-c3ccc(cc3)C)C2=O)c2cccnc2)cc1
InChI:   InChI=1/C23H17ClN4O/c1-14-4-6-15(7-5-14)20-19-21(27-26-20)23(29)28(18-10-8-17(24)9-11-18)22(19)16-3-2-12-25-13-16/h2-13,22H,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -6.07339  SlogP: 5.27882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100133  Sterimol/B1: 2.80033  Sterimol/B2: 3.98072  Sterimol/B3: 5.43412
  Sterimol/B4: 7.08711  Sterimol/L: 17.5401 
 
 Surface and Volume Properties
  Accessible surface: 627.053  Positive charged surface: 337.043  Negative charged surface: 290.01  Volume: 368.125
  Hydrophobic surface: 508.748  Hydrophilic surface: 118.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.