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PUBCHEM-ZINC03689690

 MMsINC code: MMs03043230
Type: Ionized
Formula: C25H27N2O2+
SMILES:   O(c1cc2c([nH]c(-c3cc(OC)ccc3)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-20-11-7-8-18(16-20)25-22(12-5-6-15-26)23-17-21(13-14-24(23)27-25)29-19-9-3-2-4-10-19/h2-4,7-11,13-14,16-17,27H,5-6,12,15,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3422 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: 0.102887  Sterimol/B1: 2.52683  Sterimol/B2: 5.62296  Sterimol/B3: 6.12634
  Sterimol/B4: 7.95534  Sterimol/L: 17.9894 
 
 Surface and Volume Properties
  Accessible surface: 730.415  Positive charged surface: 524.064  Negative charged surface: 202.051  Volume: 401.625
  Hydrophobic surface: 619.983  Hydrophilic surface: 110.432
 
 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:


MMs03043229
PUBCHEM-ZINC03689690