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ENAMINE-ZINC03517743

 MMsINC code: MMs01487152
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C
InChI:   InChI=1/C21H25ClN2O3/c1-4-27-18-11-7-16(8-12-18)20(25)24-19(14(2)3)21(26)23-13-15-5-9-17(22)10-6-15/h5-12,14,19H,4,13H2,1-3H3,(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)=80.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -5.31411  SlogP: 4.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536822  Sterimol/B1: 2.35769  Sterimol/B2: 3.94237  Sterimol/B3: 4.24602
  Sterimol/B4: 6.8826  Sterimol/L: 22.4434 
 
 Surface and Volume Properties
  Accessible surface: 693.688  Positive charged surface: 392.763  Negative charged surface: 300.926  Volume: 376.625
  Hydrophobic surface: 562.774  Hydrophilic surface: 130.914
 
 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.