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PUBCHEM-ZINC03734397

 MMsINC code: MMs03062908
Type: Neutral
Formula: C11H23N
SMILES:   N1CCC(C)C1C(CCC)CC
InChI:   InChI=1/C11H23N/c1-4-6-10(5-2)11-9(3)7-8-12-11/h9-12H,4-8H2,1-3H3/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.38804  SlogP: 2.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334348  Sterimol/B1: 2.39424  Sterimol/B2: 3.2247  Sterimol/B3: 4.47129
  Sterimol/B4: 7.34599  Sterimol/L: 10.7117 
 
 Surface and Volume Properties
  Accessible surface: 407.09  Positive charged surface: 322.664  Negative charged surface: 84.4257  Volume: 203.875
  Hydrophobic surface: 327.508  Hydrophilic surface: 79.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03062909
PUBCHEM-ZINC03734397