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ASINEX-ZINC04309806

 MMsINC code: MMs00324096
Type: Ionized
Formula: C25H27N2O+
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C25H26N2O/c1-18-13-19(2)15-24(14-18)26-25(28)22-9-7-20(8-10-22)16-27-12-11-21-5-3-4-6-23(21)17-27/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -6.10154  SlogP: 4.22971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045792  Sterimol/B1: 2.92381  Sterimol/B2: 3.35031  Sterimol/B3: 4.61478
  Sterimol/B4: 7.84223  Sterimol/L: 19.2815 
 
 Surface and Volume Properties
  Accessible surface: 702.772  Positive charged surface: 449.542  Negative charged surface: 253.23  Volume: 396.125
  Hydrophobic surface: 644.813  Hydrophilic surface: 57.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00324095
ASINEX-ZINC04309806