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PUBCHEM-ZINC01439381

 MMsINC code: MMs02805814
Type: Neutral
Formula: C11H16N2
SMILES:   NC(=N)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C11H16N2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -3.40359  SlogP: 2.28844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116086  Sterimol/B1: 2.47584  Sterimol/B2: 2.82162  Sterimol/B3: 3.97988
  Sterimol/B4: 4.05567  Sterimol/L: 13.0403 
 
 Surface and Volume Properties
  Accessible surface: 406.691  Positive charged surface: 280.224  Negative charged surface: 126.467  Volume: 195.125
  Hydrophobic surface: 254.182  Hydrophilic surface: 152.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02805815
PUBCHEM-ZINC01439381