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NCID-ZINC01679509

 MMsINC code: MMs02314102
Type: Neutral
Formula: C9H14N2
SMILES:   NC(Cc1ccccc1)CN
InChI:   InChI=1/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.80263  SlogP: 0.51507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902916  Sterimol/B1: 2.52754  Sterimol/B2: 3.55415  Sterimol/B3: 3.57913
  Sterimol/B4: 3.83474  Sterimol/L: 12.1164 
 
 Surface and Volume Properties
  Accessible surface: 362.077  Positive charged surface: 249.866  Negative charged surface: 112.212  Volume: 166.625
  Hydrophobic surface: 261.596  Hydrophilic surface: 100.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02314103
NCID-ZINC01679509


MMs02314104
NCID-ZINC01679509