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PUBCHEM-ZINC02037444

 MMsINC code: MMs02861964
Type: Neutral
Formula: C10H16N2
SMILES:   NC(CC)(CN)c1ccccc1
InChI:   InChI=1/C10H16N2/c1-2-10(12,8-11)9-6-4-3-5-7-9/h3-7H,2,8,11-12H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -1.27014  SlogP: 1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29888  Sterimol/B1: 2.03992  Sterimol/B2: 2.36265  Sterimol/B3: 4.59866
  Sterimol/B4: 5.65235  Sterimol/L: 10.9019 
 
 Surface and Volume Properties
  Accessible surface: 372.743  Positive charged surface: 259.135  Negative charged surface: 113.607  Volume: 182.5
  Hydrophobic surface: 259.618  Hydrophilic surface: 113.125
 
 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


MMs02861965
PUBCHEM-ZINC02037444