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PUBCHEM-ZINC03734769

 MMsINC code: MMs03063137
Type: Neutral
Formula: C11H23N
SMILES:   N1CCCCC1C(CCC)CC
InChI:   InChI=1/C11H23N/c1-3-7-10(4-2)11-8-5-6-9-12-11/h10-12H,3-9H2,1-2H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.38804  SlogP: 2.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197842  Sterimol/B1: 2.36663  Sterimol/B2: 3.50626  Sterimol/B3: 4.05999
  Sterimol/B4: 7.25294  Sterimol/L: 11.8457 
 
 Surface and Volume Properties
  Accessible surface: 411.819  Positive charged surface: 329.91  Negative charged surface: 81.9096  Volume: 205.25
  Hydrophobic surface: 356.694  Hydrophilic surface: 55.125
 
 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


MMs03063138
PUBCHEM-ZINC03734769