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ENAMINE-ZINC03460209

 MMsINC code: MMs01456792
Type: Neutral
Formula: C23H23ClN2O3
SMILES:   Clc1cc(ccc1)-c1nc2c(cccc2)c(C(OCC(=O)NC(CC)C)=O)c1C
InChI:   InChI=1/C23H23ClN2O3/c1-4-14(2)25-20(27)13-29-23(28)21-15(3)22(16-8-7-9-17(24)12-16)26-19-11-6-5-10-18(19)21/h5-12,14H,4,13H2,1-3H3,(H,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.901 g/mol  logS: -6.67385  SlogP: 4.93512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393647  Sterimol/B1: 3.06887  Sterimol/B2: 4.17689  Sterimol/B3: 6.21005
  Sterimol/B4: 6.63731  Sterimol/L: 20.0433 
 
 Surface and Volume Properties
  Accessible surface: 711.884  Positive charged surface: 383.641  Negative charged surface: 320.747  Volume: 389.75
  Hydrophobic surface: 583.724  Hydrophilic surface: 128.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.