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OAKWOOD-ZINC01847909

 MMsINC code: MMs02543250
Type: Neutral
Formula: C9H14N+
SMILES:   [NH3+]Cc1cc(C)c(cc1)C
InChI:   InChI=1/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/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)=20.6692 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: 0.0752008  Sterimol/B1: 2.44931  Sterimol/B2: 2.83644  Sterimol/B3: 3.29714
  Sterimol/B4: 5.21649  Sterimol/L: 10.7637 
 
 Surface and Volume Properties
  Accessible surface: 353.497  Positive charged surface: 256.629  Negative charged surface: 96.8685  Volume: 160.875
  Hydrophobic surface: 272.401  Hydrophilic surface: 81.096
 
 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


MMs02543251
OAKWOOD-ZINC01847909