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IBS-ZINC02034349

 MMsINC code: MMs01780949
Type: Neutral
Formula: C9H13N
SMILES:   N(CCC)c1ccccc1
InChI:   InChI=1/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.71032  SlogP: 2.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255508  Sterimol/B1: 2.37745  Sterimol/B2: 2.38031  Sterimol/B3: 3.54294
  Sterimol/B4: 4.25936  Sterimol/L: 12.476 
 
 Surface and Volume Properties
  Accessible surface: 361.789  Positive charged surface: 238.329  Negative charged surface: 123.461  Volume: 155.625
  Hydrophobic surface: 318.298  Hydrophilic surface: 43.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.