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CHEMDIV-ZINC06737106

 MMsINC code: MMs01005236
Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1ccc(N2CCN(CC2)CC(=O)c2cc3c([nH]cc3)cc2)cc1
InChI:   InChI=1/C20H20ClN3O/c21-17-2-4-18(5-3-17)24-11-9-23(10-12-24)14-20(25)16-1-6-19-15(13-16)7-8-22-19/h1-8,13,22H,9-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -4.48246  SlogP: 3.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282775  Sterimol/B1: 2.27121  Sterimol/B2: 3.08653  Sterimol/B3: 4.13246
  Sterimol/B4: 5.22912  Sterimol/L: 21.1151 
 
 Surface and Volume Properties
  Accessible surface: 612.39  Positive charged surface: 352.696  Negative charged surface: 253.747  Volume: 335.875
  Hydrophobic surface: 518.296  Hydrophilic surface: 94.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01005237
CHEMDIV-ZINC06737106