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CHEMBRIDGE-ZINC04955776

 MMsINC code: MMs00815099
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8835 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: 0.161946  Sterimol/B1: 2.81577  Sterimol/B2: 4.22506  Sterimol/B3: 4.76957
  Sterimol/B4: 6.79819  Sterimol/L: 14.6471 
 
 Surface and Volume Properties
  Accessible surface: 514.119  Positive charged surface: 365.333  Negative charged surface: 148.786  Volume: 299.75
  Hydrophobic surface: 456.22  Hydrophilic surface: 57.899
 
 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:


MMs00815098
CHEMBRIDGE-ZINC04955776