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PUBCHEM-ZINC06389175

 MMsINC code: MMs03701695
Type: Ionized
Formula: C25H28N3O2+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C25H27N3O2/c1-29-24-13-10-19(16-27-24)25-21(9-5-6-14-26)22-15-20(11-12-23(22)28-25)30-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,28H,5-6,9,14,17,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -5.09728  SlogP: 4.64847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488572  Sterimol/B1: 2.98554  Sterimol/B2: 3.83406  Sterimol/B3: 4.71844
  Sterimol/B4: 8.9879  Sterimol/L: 21.5176 
 
 Surface and Volume Properties
  Accessible surface: 759.493  Positive charged surface: 552.298  Negative charged surface: 203.089  Volume: 416.75
  Hydrophobic surface: 621.631  Hydrophilic surface: 137.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03701694
PUBCHEM-ZINC06389175