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ACROSORGANICS-ZINC02014545

 MMsINC code: MMs00012321
Type: Neutral
Formula: C9H13N
SMILES:   Nc1c(cccc1C)CC
InChI:   InChI=1/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.94192  SlogP: 2.13959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922471  Sterimol/B1: 2.12237  Sterimol/B2: 3.37122  Sterimol/B3: 3.45554
  Sterimol/B4: 5.20291  Sterimol/L: 10.4416 
 
 Surface and Volume Properties
  Accessible surface: 340.554  Positive charged surface: 222.816  Negative charged surface: 117.738  Volume: 153.75
  Hydrophobic surface: 280.37  Hydrophilic surface: 60.184
 
 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.