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CHEMBRIDGE-ZINC04699650

MMsINC code: MMs00777729

Type: Neutral
Formula: C16H23ClN2O
SMILES:   Clc1ccc(cc1)CN1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C16H23ClN2O/c1-12(2)18-16(20)14-7-9-19(10-8-14)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.826 g/mol  logS: -3.12647  SlogP: 3.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091332  Sterimol/B1: 2.46157  Sterimol/B2: 4.07154  Sterimol/B3: 4.87092
  Sterimol/B4: 6.13985  Sterimol/L: 16.424 
 
 Surface and Volume Properties
  Accessible surface: 560.147  Positive charged surface: 362.999  Negative charged surface: 197.148  Volume: 294.75
  Hydrophobic surface: 477.15  Hydrophilic surface: 82.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00777730
CHEMBRIDGE-ZINC04699650