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PUBCHEM-ZINC02029245

 MMsINC code: MMs02858460
Type: Neutral
Formula: C9H14N2
SMILES:   n12c(ccc1)C(N(CC2)C)C
InChI:   InChI=1/C9H14N2/c1-8-9-4-3-5-11(9)7-6-10(8)2/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.22253  SlogP: 1.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100065  Sterimol/B1: 2.32094  Sterimol/B2: 2.53759  Sterimol/B3: 3.28989
  Sterimol/B4: 6.32435  Sterimol/L: 10.3618 
 
 Surface and Volume Properties
  Accessible surface: 346.609  Positive charged surface: 262.731  Negative charged surface: 83.8778  Volume: 166
  Hydrophobic surface: 303.255  Hydrophilic surface: 43.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02858461
PUBCHEM-ZINC02029245