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PUBCHEM-ZINC06625878

 MMsINC code: MMs03828043
Type: Neutral
Formula: C10H14N2
SMILES:   n1cc(ccc1)C1NCCC1C
InChI:   InChI=1/C10H14N2/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-3,5,7-8,10,12H,4,6H2,1H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.62139  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128405  Sterimol/B1: 2.2395  Sterimol/B2: 2.58394  Sterimol/B3: 3.5335
  Sterimol/B4: 5.56804  Sterimol/L: 10.8807 
 
 Surface and Volume Properties
  Accessible surface: 360.452  Positive charged surface: 268.675  Negative charged surface: 91.7769  Volume: 176.25
  Hydrophobic surface: 302.559  Hydrophilic surface: 57.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03828044
PUBCHEM-ZINC06625878