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PUBCHEM-ZINC03734768

 MMsINC code: MMs03063135
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6911 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: 0.129478  Sterimol/B1: 2.87831  Sterimol/B2: 3.03014  Sterimol/B3: 3.3706
  Sterimol/B4: 6.10308  Sterimol/L: 12.4172 
 
 Surface and Volume Properties
  Accessible surface: 407.551  Positive charged surface: 324.573  Negative charged surface: 82.9783  Volume: 206.125
  Hydrophobic surface: 348.977  Hydrophilic surface: 58.574
 
 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


MMs03063136
PUBCHEM-ZINC03734768