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PUBCHEM-ZINC03689717

 MMsINC code: MMs03043242
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(c1cc2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-29-25-14-7-6-13-22(25)26-21(12-8-9-17-27)23-18-20(15-16-24(23)28-26)30-19-10-4-3-5-11-19/h3-7,10-11,13-16,18,28H,2,8-9,12,17,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -6.3358  SlogP: 5.59047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186841  Sterimol/B1: 2.2515  Sterimol/B2: 3.50509  Sterimol/B3: 8.48765
  Sterimol/B4: 10.1108  Sterimol/L: 17.0699 
 
 Surface and Volume Properties
  Accessible surface: 760.84  Positive charged surface: 531.753  Negative charged surface: 225.71  Volume: 419.25
  Hydrophobic surface: 635.791  Hydrophilic surface: 125.049
 
 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:


MMs03043241
PUBCHEM-ZINC03689717