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PUBCHEM-ZINC03641657

 MMsINC code: MMs03031436
Type: Neutral
Formula: C9H14N2
SMILES:   NC(CN)(C)c1ccccc1
InChI:   InChI=1/C9H14N2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6H,7,10-11H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.06837  SlogP: 1.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162733  Sterimol/B1: 2.09466  Sterimol/B2: 3.05851  Sterimol/B3: 4.4916
  Sterimol/B4: 4.52361  Sterimol/L: 10.9538 
 
 Surface and Volume Properties
  Accessible surface: 357.483  Positive charged surface: 239.027  Negative charged surface: 118.456  Volume: 165.375
  Hydrophobic surface: 240.97  Hydrophilic surface: 116.513
 
 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


MMs03031437
PUBCHEM-ZINC03641657