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ACROSORGANICS-ZINC01723265

MMsINC code: MMs00011670

Type: Neutral
Formula: C15H18N+
SMILES:   [NH3+]CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H17N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -2.93111  SlogP: 2.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248037  Sterimol/B1: 2.39016  Sterimol/B2: 3.49675  Sterimol/B3: 4.26993
  Sterimol/B4: 8.429  Sterimol/L: 11.7993 
 
 Surface and Volume Properties
  Accessible surface: 465.419  Positive charged surface: 313.79  Negative charged surface: 151.629  Volume: 242.25
  Hydrophobic surface: 385.678  Hydrophilic surface: 79.741
 
 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


MMs00011671
ACROSORGANICS-ZINC01723265