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PUBCHEM-ZINC02141116

 MMsINC code: MMs02876017
Type: Neutral
Formula: C16H23N
SMILES:   N1C(Cc2c(cccc2)C1CCCC)CC=C
InChI:   InChI=1/C16H23N/c1-3-5-11-16-15-10-7-6-9-13(15)12-14(17-16)8-4-2/h4,6-7,9-10,14,16-17H,2-3,5,8,11-12H2,1H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -3.56027  SlogP: 4.10377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935761  Sterimol/B1: 2.45724  Sterimol/B2: 2.90646  Sterimol/B3: 3.58808
  Sterimol/B4: 7.45251  Sterimol/L: 13.3542 
 
 Surface and Volume Properties
  Accessible surface: 487.991  Positive charged surface: 321.488  Negative charged surface: 166.503  Volume: 263.875
  Hydrophobic surface: 411.602  Hydrophilic surface: 76.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02876018
PUBCHEM-ZINC02141116