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ENAMINE-ZINC02661373

 MMsINC code: MMs01282424
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C
InChI:   InChI=1/C21H25ClN2O2/c1-14(2)19(24-20(25)17-6-4-5-15(3)13-17)21(26)23-12-11-16-7-9-18(22)10-8-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.47191  SlogP: 3.76169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582839  Sterimol/B1: 2.45669  Sterimol/B2: 3.2626  Sterimol/B3: 4.99
  Sterimol/B4: 6.85511  Sterimol/L: 21.292 
 
 Surface and Volume Properties
  Accessible surface: 678.998  Positive charged surface: 380.231  Negative charged surface: 298.767  Volume: 371.25
  Hydrophobic surface: 584.23  Hydrophilic surface: 94.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.