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CHEMDIV-ZINC06803427

 MMsINC code: MMs01030582
Type: Neutral
Formula: C20H18ClN3O
SMILES:   Clc1ccc(cc1)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)CC
InChI:   InChI=1/C20H18ClN3O/c1-3-19-22-23(12-14-5-7-16(21)8-6-14)20(25)18-11-15-10-13(2)4-9-17(15)24(18)19/h4-11H,3,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.837 g/mol  logS: -5.68993  SlogP: 5.09712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846018  Sterimol/B1: 2.46663  Sterimol/B2: 3.7357  Sterimol/B3: 5.30822
  Sterimol/B4: 8.22825  Sterimol/L: 17.0123 
 
 Surface and Volume Properties
  Accessible surface: 586.979  Positive charged surface: 307.166  Negative charged surface: 274.8  Volume: 332.375
  Hydrophobic surface: 511.821  Hydrophilic surface: 75.158
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.