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IBS-ZINC02239662

 MMsINC code: MMs01812890
Type: Neutral
Formula: C16H21ClN2O
SMILES:   Clc1cc2c([nH]cc2CCNC(=O)C(CC)CC)cc1
InChI:   InChI=1/C16H21ClN2O/c1-3-11(4-2)16(20)18-8-7-12-10-19-15-6-5-13(17)9-14(12)15/h5-6,9-11,19H,3-4,7-8H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.81 g/mol  logS: -4.05801  SlogP: 3.91617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464383  Sterimol/B1: 3.22467  Sterimol/B2: 3.26075  Sterimol/B3: 4.38196
  Sterimol/B4: 6.0926  Sterimol/L: 16.0101 
 
 Surface and Volume Properties
  Accessible surface: 564.523  Positive charged surface: 333.771  Negative charged surface: 226.132  Volume: 290.75
  Hydrophobic surface: 440.422  Hydrophilic surface: 124.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.