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PUBCHEM-ZINC05481960

 MMsINC code: MMs03282084
Type: Neutral
Formula: C9H14N2
SMILES:   Nc1cc(ccc1N)C(C)C
InChI:   InChI=1/C9H14N2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -2.331  SlogP: 1.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117837  Sterimol/B1: 2.37439  Sterimol/B2: 3.97286  Sterimol/B3: 4.10121
  Sterimol/B4: 4.87414  Sterimol/L: 10.689 
 
 Surface and Volume Properties
  Accessible surface: 357.194  Positive charged surface: 253.256  Negative charged surface: 103.938  Volume: 166.125
  Hydrophobic surface: 210.125  Hydrophilic surface: 147.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.