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ENAMINE-ZINC02647554

 MMsINC code: MMs01273203
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC
InChI:   InChI=1/C20H20ClN3O2/c1-2-22-20(26)18(24-19(25)15-8-3-5-9-16(15)21)11-13-12-23-17-10-6-4-7-14(13)17/h3-10,12,18,23H,2,11H2,1H3,(H,22,26)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -4.88435  SlogP: 3.29847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155894  Sterimol/B1: 2.52167  Sterimol/B2: 4.05159  Sterimol/B3: 5.13449
  Sterimol/B4: 11.1971  Sterimol/L: 14.7491 
 
 Surface and Volume Properties
  Accessible surface: 633.173  Positive charged surface: 351.592  Negative charged surface: 277.643  Volume: 347.75
  Hydrophobic surface: 519.045  Hydrophilic surface: 114.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.