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ACROSORGANICS-ZINC03860771

 MMsINC code: MMs00015539
Type: Neutral
Formula: C9H12N+
SMILES:   [NH2+]1CCc2c(C1)cccc2
InChI:   InChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.202 g/mol  logS: -1.28486  SlogP: 0.57247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760324  Sterimol/B1: 2.63796  Sterimol/B2: 2.9432  Sterimol/B3: 3.27413
  Sterimol/B4: 4.65938  Sterimol/L: 9.77806 
 
 Surface and Volume Properties
  Accessible surface: 328.315  Positive charged surface: 242.301  Negative charged surface: 86.0146  Volume: 148.875
  Hydrophobic surface: 273.664  Hydrophilic surface: 54.651
 
 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


MMs00015540
ACROSORGANICS-ZINC03860771