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CHEMBRIDGE-ZINC04955779

 MMsINC code: MMs00815103
Type: Tautomer
Formula: C18H29N
SMILES:   N1(Cc2ccccc2)C(CCCC1CCC)CCC
InChI:   InChI=1/C18H29N/c1-3-9-17-13-8-14-18(10-4-2)19(17)15-16-11-6-5-7-12-16/h5-7,11-12,17-18H,3-4,8-10,13-15H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.437 g/mol  logS: -4.09888  SlogP: 5.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191299  Sterimol/B1: 2.40859  Sterimol/B2: 4.24403  Sterimol/B3: 5.11463
  Sterimol/B4: 7.99592  Sterimol/L: 13.6048 
 
 Surface and Volume Properties
  Accessible surface: 517.611  Positive charged surface: 357.414  Negative charged surface: 160.197  Volume: 298.625
  Hydrophobic surface: 467.044  Hydrophilic surface: 50.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00815102
CHEMBRIDGE-ZINC04955779