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CHEMDIV-ZINC02933213

 MMsINC code: MMs00893803
Type: Neutral
Formula: C20H27ClN2O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C20H27ClN2O2/c1-14-7-9-16(10-8-14)22-19(25)20(2)12-11-18(24)23(20)13-15-5-3-4-6-17(15)21/h3-6,14,16H,7-13H2,1-2H3,(H,22,25)/t14-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.901 g/mol  logS: -4.87798  SlogP: 4.1824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218283  Sterimol/B1: 2.21033  Sterimol/B2: 3.68896  Sterimol/B3: 5.13543
  Sterimol/B4: 8.38182  Sterimol/L: 13.7299 
 
 Surface and Volume Properties
  Accessible surface: 565.992  Positive charged surface: 352.504  Negative charged surface: 213.488  Volume: 351.25
  Hydrophobic surface: 490.344  Hydrophilic surface: 75.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.