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APOLLO-ZINC01494954

 MMsINC code: MMs00049285
Type: Neutral
Formula: C9H14N2
SMILES:   N(N)c1ccc(cc1)CCC
InChI:   InChI=1/C9H14N2/c1-2-3-8-4-6-9(11-10)7-5-8/h4-7,11H,2-3,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2019 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: 0.0496894  Sterimol/B1: 2.44041  Sterimol/B2: 3.23374  Sterimol/B3: 3.23524
  Sterimol/B4: 4.12215  Sterimol/L: 12.8512 
 
 Surface and Volume Properties
  Accessible surface: 373.975  Positive charged surface: 256.812  Negative charged surface: 117.163  Volume: 166.125
  Hydrophobic surface: 258.067  Hydrophilic surface: 115.908
 
 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.