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COMGENEX-ZINC06872887

 MMsINC code: MMs01219706
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1oc(cc1)C1=NOC(C1)CN(C(=O)C1CCC1)Cc1ccccc1
InChI:   InChI=1/C20H21ClN2O3/c21-19-10-9-18(25-19)17-11-16(26-22-17)13-23(20(24)15-7-4-8-15)12-14-5-2-1-3-6-14/h1-3,5-6,9-10,15-16H,4,7-8,11-13H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -5.40378  SlogP: 4.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806956  Sterimol/B1: 2.7838  Sterimol/B2: 3.42575  Sterimol/B3: 4.45411
  Sterimol/B4: 9.93172  Sterimol/L: 17.736 
 
 Surface and Volume Properties
  Accessible surface: 637.562  Positive charged surface: 236.264  Negative charged surface: 256.399  Volume: 349.625
  Hydrophobic surface: 554.383  Hydrophilic surface: 83.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.