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APOLLO-ZINC02389989

 MMsINC code: MMs00052206
Type: Neutral
Formula: C9H14N+
SMILES:   [NH3+]Cc1cc(cc(c1)C)C
InChI:   InChI=1/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.218 g/mol  logS: -1.97325  SlogP: 1.31174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923425  Sterimol/B1: 2.27321  Sterimol/B2: 2.54163  Sterimol/B3: 2.73978
  Sterimol/B4: 7.30226  Sterimol/L: 9.88603 
 
 Surface and Volume Properties
  Accessible surface: 356.707  Positive charged surface: 264.679  Negative charged surface: 92.0287  Volume: 159.75
  Hydrophobic surface: 277.723  Hydrophilic surface: 78.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00052207
APOLLO-ZINC02389989