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APOLLO-ZINC01680827

 MMsINC code: MMs00049758
Type: Neutral
Formula: C9H13N
SMILES:   Nc1cc(C)c(cc1C)C
InChI:   InChI=1/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.21407  SlogP: 2.19406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398044  Sterimol/B1: 2.42233  Sterimol/B2: 2.51219  Sterimol/B3: 2.5193
  Sterimol/B4: 5.5899  Sterimol/L: 9.61629 
 
 Surface and Volume Properties
  Accessible surface: 342.078  Positive charged surface: 222.376  Negative charged surface: 119.703  Volume: 155
  Hydrophobic surface: 289.801  Hydrophilic surface: 52.277
 
 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.