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PUBCHEM-ZINC06616714

 MMsINC code: MMs03821989
Type: Neutral
Formula: C10H14N2
SMILES:   n1ccc(cc1)CC1NCCC1
InChI:   InChI=1/C10H14N2/c1-2-10(12-5-1)8-9-3-6-11-7-4-9/h3-4,6-7,10,12H,1-2,5,8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -0.48109  SlogP: 1.37607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110822  Sterimol/B1: 2.65929  Sterimol/B2: 2.88029  Sterimol/B3: 3.95396
  Sterimol/B4: 4.72062  Sterimol/L: 11.4991 
 
 Surface and Volume Properties
  Accessible surface: 370.96  Positive charged surface: 296.578  Negative charged surface: 74.3828  Volume: 175.125
  Hydrophobic surface: 341.684  Hydrophilic surface: 29.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03821990
PUBCHEM-ZINC06616714