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PUBCHEM-ZINC06358828

 MMsINC code: MMs03685260
Type: Neutral
Formula: C19H29N
SMILES:   N1(CCCC1)C1CCC(CC1CC)Cc1ccccc1
InChI:   InChI=1/C19H29N/c1-2-18-15-17(14-16-8-4-3-5-9-16)10-11-19(18)20-12-6-7-13-20/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.448 g/mol  logS: -4.24632  SlogP: 4.51977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126073  Sterimol/B1: 2.22871  Sterimol/B2: 3.52779  Sterimol/B3: 3.80953
  Sterimol/B4: 8.65885  Sterimol/L: 14.4216 
 
 Surface and Volume Properties
  Accessible surface: 536.95  Positive charged surface: 396.699  Negative charged surface: 140.251  Volume: 305.875
  Hydrophobic surface: 514.467  Hydrophilic surface: 22.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03685261
PUBCHEM-ZINC06358828