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APOLLO-ZINC00160552

 MMsINC code: MMs00045864
Type: Neutral
Formula: C9H14N2
SMILES:   N(N)c1cc(ccc1)CCC
InChI:   InChI=1/C9H14N2/c1-2-4-8-5-3-6-9(7-8)11-10/h3,5-7,11H,2,4,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -2.59005  SlogP: 1.92467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486775  Sterimol/B1: 2.44145  Sterimol/B2: 2.8776  Sterimol/B3: 3.0892
  Sterimol/B4: 5.18354  Sterimol/L: 12.2203 
 
 Surface and Volume Properties
  Accessible surface: 373.163  Positive charged surface: 255.569  Negative charged surface: 117.594  Volume: 166.75
  Hydrophobic surface: 258.778  Hydrophilic surface: 114.385
 
 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.