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NCID-ZINC01607299

 MMsINC code: MMs02259113
Type: Tautomer
Formula: C17H31N
SMILES:   N1(CCCCC1)C1CCC(CC1)C1CCCCC1
InChI:   InChI=1/C17H31N/c1-3-7-15(8-4-1)16-9-11-17(12-10-16)18-13-5-2-6-14-18/h15-17H,1-14H2/t16-,17+

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=36.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.442 g/mol  logS: -4.703  SlogP: 4.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181556  Sterimol/B1: 3.39104  Sterimol/B2: 3.62456  Sterimol/B3: 3.62458
  Sterimol/B4: 5.10287  Sterimol/L: 14.1627 
 
 Surface and Volume Properties
  Accessible surface: 492.212  Positive charged surface: 410.882  Negative charged surface: 81.3303  Volume: 286.375
  Hydrophobic surface: 492.212  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02259112
NCID-ZINC01607299