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APOLLO-ZINC02039219

 MMsINC code: MMs00050156
Type: Neutral
Formula: C9H13N
SMILES:   Nc1ccccc1CCC
InChI:   InChI=1/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.29667  SlogP: 2.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762446  Sterimol/B1: 2.44078  Sterimol/B2: 3.04662  Sterimol/B3: 3.69037
  Sterimol/B4: 4.48713  Sterimol/L: 11.0847 
 
 Surface and Volume Properties
  Accessible surface: 344.3  Positive charged surface: 227.507  Negative charged surface: 116.793  Volume: 155
  Hydrophobic surface: 275.378  Hydrophilic surface: 68.922
 
 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.