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PUBCHEM-ZINC02020580

 MMsINC code: MMs02855881
Type: Neutral
Formula: C13H23N
SMILES:   NC(CC1C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C13H23N/c1-8(14)2-13-11-4-9-3-10(6-11)7-12(13)5-9/h8-13H,2-7,14H2,1H3/t8-,9-,10+,11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -4.46895  SlogP: 2.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250226  Sterimol/B1: 3.19023  Sterimol/B2: 3.58149  Sterimol/B3: 4.06709
  Sterimol/B4: 4.60065  Sterimol/L: 11.3303 
 
 Surface and Volume Properties
  Accessible surface: 397.496  Positive charged surface: 326.138  Negative charged surface: 71.3587  Volume: 213
  Hydrophobic surface: 322.681  Hydrophilic surface: 74.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02855882
PUBCHEM-ZINC02020580