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ENAMINE-ZINC02639763

MMsINC code: MMs01268316

Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1cc(NC(=O)c2ccc(N(CC)CC)cc2)ccc1OC
InChI:   InChI=1/C18H21ClN2O2/c1-4-21(5-2)15-9-6-13(7-10-15)18(22)20-14-8-11-17(23-3)16(19)12-14/h6-12H,4-5H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -4.72137  SlogP: 4.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339706  Sterimol/B1: 2.49478  Sterimol/B2: 2.93479  Sterimol/B3: 4.59327
  Sterimol/B4: 6.41044  Sterimol/L: 18.6524 
 
 Surface and Volume Properties
  Accessible surface: 602.82  Positive charged surface: 372.747  Negative charged surface: 230.073  Volume: 322.125
  Hydrophobic surface: 501.678  Hydrophilic surface: 101.142
 
 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: no related molecules available.