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CHEMDIV-ZINC06781727

 MMsINC code: MMs01021973
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)Cc2noc3c2cccc3)cc1
InChI:   InChI=1/C19H18ClN3O2/c20-14-5-7-15(8-6-14)22-9-11-23(12-10-22)19(24)13-17-16-3-1-2-4-18(16)25-21-17/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -4.73732  SlogP: 3.37247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527687  Sterimol/B1: 2.75778  Sterimol/B2: 3.0005  Sterimol/B3: 4.43033
  Sterimol/B4: 5.30078  Sterimol/L: 20.1584 
 
 Surface and Volume Properties
  Accessible surface: 596.418  Positive charged surface: 325.127  Negative charged surface: 267.68  Volume: 326.75
  Hydrophobic surface: 533.807  Hydrophilic surface: 62.611
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.