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PUBCHEM-ZINC06068517

 MMsINC code: MMs03521386
Type: Neutral
Formula: C10H15N2+
SMILES:   [n+]1(cc(ccc1)C1NCCC1)C
InChI:   InChI=1/C10H15N2/c1-12-7-3-4-9(8-12)10-5-2-6-11-10/h3-4,7-8,10-11H,2,5-6H2,1H3/q+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.28924  SlogP: 1.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105278  Sterimol/B1: 2.46001  Sterimol/B2: 3.30818  Sterimol/B3: 3.33989
  Sterimol/B4: 5.62632  Sterimol/L: 11.5595 
 
 Surface and Volume Properties
  Accessible surface: 382.227  Positive charged surface: 330.68  Negative charged surface: 51.547  Volume: 180.375
  Hydrophobic surface: 302.852  Hydrophilic surface: 79.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs03521387
PUBCHEM-ZINC06068517