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CHEMDIV-ZINC06737070

 MMsINC code: MMs01005173
Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2cc3[nH]ccc3cc2)ccc1
InChI:   InChI=1/C20H20ClN3O/c21-17-2-1-3-18(13-17)24-10-8-23(9-11-24)14-20(25)16-5-4-15-6-7-22-19(15)12-16/h1-7,12-13,22H,8-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.351 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: 0.0298612  Sterimol/B1: 2.32438  Sterimol/B2: 2.54361  Sterimol/B3: 4.81569
  Sterimol/B4: 5.63558  Sterimol/L: 19.8843 
 
 Surface and Volume Properties
  Accessible surface: 613.77  Positive charged surface: 350.956  Negative charged surface: 256.874  Volume: 335.125
  Hydrophobic surface: 521.003  Hydrophilic surface: 92.767
 
 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


MMs01005174
CHEMDIV-ZINC06737070