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CHEMDIV-ZINC01279899

MMsINC code: MMs00865058

Type: Neutral
Formula: C24H25N2+
SMILES:   [NH+](Cc1ccccc1)(Cc1ccccc1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2/c1-3-9-20(10-4-1)18-26(19-21-11-5-2-6-12-21)16-15-22-17-25-24-14-8-7-13-23(22)24/h1-14,17,25H,15-16,18-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.478 g/mol  logS: -5.11911  SlogP: 4.52847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515474  Sterimol/B1: 2.78794  Sterimol/B2: 3.28077  Sterimol/B3: 3.55725
  Sterimol/B4: 9.76011  Sterimol/L: 16.5616 
 
 Surface and Volume Properties
  Accessible surface: 626.393  Positive charged surface: 378.87  Negative charged surface: 243.227  Volume: 374.125
  Hydrophobic surface: 564.791  Hydrophilic surface: 61.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00865059
CHEMDIV-ZINC01279899