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PUBCHEM-ZINC01855158

 MMsINC code: MMs02827909
Type: Neutral
Formula: C9H14N2
SMILES:   N(NCCC)c1ccccc1
InChI:   InChI=1/C9H14N2/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.22604  SlogP: 2.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204322  Sterimol/B1: 2.40048  Sterimol/B2: 2.40288  Sterimol/B3: 3.78564
  Sterimol/B4: 3.98462  Sterimol/L: 13.5463 
 
 Surface and Volume Properties
  Accessible surface: 386.695  Positive charged surface: 260.618  Negative charged surface: 126.077  Volume: 168.125
  Hydrophobic surface: 332.109  Hydrophilic surface: 54.586
 
 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: no related molecules available.