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PUBCHEM-ZINC06571145

 MMsINC code: MMs03803691
Type: Neutral
Formula: C10H14N2
SMILES:   n1ccc(cc1)C1NCC(C1)C
InChI:   InChI=1/C10H14N2/c1-8-6-10(12-7-8)9-2-4-11-5-3-9/h2-5,8,10,12H,6-7H2,1H3/t8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9267 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: 0.138899  Sterimol/B1: 2.23712  Sterimol/B2: 3.63224  Sterimol/B3: 3.91727
  Sterimol/B4: 4.48538  Sterimol/L: 11.6863 
 
 Surface and Volume Properties
  Accessible surface: 369.584  Positive charged surface: 291.352  Negative charged surface: 78.2312  Volume: 176.5
  Hydrophobic surface: 312.674  Hydrophilic surface: 56.91
 
 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


MMs03803692
PUBCHEM-ZINC06571145