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PUBCHEM-ZINC03689677

 MMsINC code: MMs03043226
Type: Ionized
Formula: C25H27N2O2+
SMILES:   O(c1cc2c([nH]c(-c3ccc(OC)cc3)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-19-12-10-18(11-13-19)25-22(9-5-6-16-26)23-17-21(14-15-24(23)27-25)29-20-7-3-2-4-8-20/h2-4,7-8,10-15,17,27H,5-6,9,16,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.503 g/mol  logS: -6.00859  SlogP: 5.20037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706466  Sterimol/B1: 3.27274  Sterimol/B2: 4.4207  Sterimol/B3: 5.5127
  Sterimol/B4: 7.95308  Sterimol/L: 19.1284 
 
 Surface and Volume Properties
  Accessible surface: 724.976  Positive charged surface: 514.499  Negative charged surface: 205.623  Volume: 401.375
  Hydrophobic surface: 612.416  Hydrophilic surface: 112.56
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03043225
PUBCHEM-ZINC03689677