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PUBCHEM-ZINC04202974

 MMsINC code: MMs03099256
Type: Neutral
Formula: C9H18N2
SMILES:   N1C2C(CCC1)C(N)CCC2
InChI:   InChI=1/C9H18N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h7-9,11H,1-6,10H2/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.4317  SlogP: 0.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311925  Sterimol/B1: 2.51162  Sterimol/B2: 3.22973  Sterimol/B3: 3.78837
  Sterimol/B4: 5.48279  Sterimol/L: 9.39622 
 
 Surface and Volume Properties
  Accessible surface: 341.395  Positive charged surface: 286.46  Negative charged surface: 54.9357  Volume: 168.625
  Hydrophobic surface: 275.35  Hydrophilic surface: 66.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03099257
PUBCHEM-ZINC04202974