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ENAMINE-ZINC05119463

 MMsINC code: MMs01589006
Type: Neutral
Formula: C23H23ClN2O3
SMILES:   Clc1cc(NC(C(=O)Nc2ccccc2OCC)c2ccccc2)ccc1OC
InChI:   InChI=1/C23H23ClN2O3/c1-3-29-21-12-8-7-11-19(21)26-23(27)22(16-9-5-4-6-10-16)25-17-13-14-20(28-2)18(24)15-17/h4-15,22,25H,3H2,1-2H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.901 g/mol  logS: -6.10793  SlogP: 5.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16543  Sterimol/B1: 2.28506  Sterimol/B2: 2.54307  Sterimol/B3: 8.2089
  Sterimol/B4: 8.2477  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 721.989  Positive charged surface: 435.325  Negative charged surface: 286.664  Volume: 392
  Hydrophobic surface: 653.45  Hydrophilic surface: 68.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.