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ENAMINE-ZINC01450991

 MMsINC code: MMs01240195
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NC(Nc1ccc(OCC)cc1)C(=O)c1ccccc1
InChI:   InChI=1/C23H21ClN2O3/c1-2-29-20-14-12-19(13-15-20)25-22(21(27)16-6-4-3-5-7-16)26-23(28)17-8-10-18(24)11-9-17/h3-15,22,25H,2H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.21367  SlogP: 4.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780222  Sterimol/B1: 2.97215  Sterimol/B2: 4.62688  Sterimol/B3: 6.53164
  Sterimol/B4: 7.41807  Sterimol/L: 18.0778 
 
 Surface and Volume Properties
  Accessible surface: 691.485  Positive charged surface: 360.565  Negative charged surface: 330.92  Volume: 384.5
  Hydrophobic surface: 592.685  Hydrophilic surface: 98.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.