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NCID-ZINC01699041

 MMsINC code: MMs02329241
Type: Neutral
Formula: C9H14N2
SMILES:   N(C(CN)c1ccccc1)C
InChI:   InChI=1/C9H14N2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9,11H,7,10H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.81674  SlogP: 1.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181093  Sterimol/B1: 2.44013  Sterimol/B2: 2.48441  Sterimol/B3: 4.34007
  Sterimol/B4: 4.53911  Sterimol/L: 10.8664 
 
 Surface and Volume Properties
  Accessible surface: 357.911  Positive charged surface: 267.03  Negative charged surface: 90.8811  Volume: 168.625
  Hydrophobic surface: 287.125  Hydrophilic surface: 70.786
 
 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


MMs02329243
NCID-ZINC01699041


MMs02329242
NCID-ZINC01699041