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APOLLO-ZINC02041348

 MMsINC code: MMs00050173
Type: Neutral
Formula: C9H13N
SMILES:   Nc1cc(ccc1)CCC
InChI:   InChI=1/C9H13N/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7H,2,4,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.61012  SlogP: 2.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627642  Sterimol/B1: 2.42554  Sterimol/B2: 3.06807  Sterimol/B3: 3.49861
  Sterimol/B4: 4.64816  Sterimol/L: 11.087 
 
 Surface and Volume Properties
  Accessible surface: 352.592  Positive charged surface: 239.505  Negative charged surface: 113.088  Volume: 155.375
  Hydrophobic surface: 268.743  Hydrophilic surface: 83.849
 
 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.