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ENAMINE-ZINC06581892

 MMsINC code: MMs01677035
Type: Tautomer
Formula: C21H25ClN2O3
SMILES:   Clc1cc(NC(=O)C(N2CC(OC(C2)C)C)c2ccccc2)ccc1OC
InChI:   InChI=1/C21H25ClN2O3/c1-14-12-24(13-15(2)27-14)20(16-7-5-4-6-8-16)21(25)23-17-9-10-19(26-3)18(22)11-17/h4-11,14-15,20H,12-13H2,1-3H3,(H,23,25)/t14-,15+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -4.98333  SlogP: 4.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912417  Sterimol/B1: 3.67028  Sterimol/B2: 5.307  Sterimol/B3: 5.55314
  Sterimol/B4: 7.80028  Sterimol/L: 17.9302 
 
 Surface and Volume Properties
  Accessible surface: 668.748  Positive charged surface: 427.906  Negative charged surface: 240.841  Volume: 373
  Hydrophobic surface: 589.496  Hydrophilic surface: 79.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01677034
ENAMINE-ZINC06581892