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ENAMINE-ZINC06509150

 MMsINC code: MMs01665519
Type: Neutral
Formula: C23H27ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C1CC(=O)N(CCCC)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H27ClN2O3/c1-3-4-13-26-21(27)14-20(22(26)17-7-11-19(29-2)12-8-17)23(28)25-15-16-5-9-18(24)10-6-16/h5-12,20,22H,3-4,13-15H2,1-2H3,(H,25,28)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.933 g/mol  logS: -4.9816  SlogP: 4.7166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074458  Sterimol/B1: 2.8991  Sterimol/B2: 3.71396  Sterimol/B3: 4.25834
  Sterimol/B4: 8.83337  Sterimol/L: 19.4974 
 
 Surface and Volume Properties
  Accessible surface: 713.615  Positive charged surface: 444.341  Negative charged surface: 269.274  Volume: 402.25
  Hydrophobic surface: 602.883  Hydrophilic surface: 110.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.