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PUBCHEM-ZINC03729990

 MMsINC code: MMs03060517
Type: Ionized
Formula: C26H31N2O3+
SMILES:   O(C)c1ccc(OC)cc1C([NH+]1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C26H30N2O3/c1-29-22-11-12-25(30-2)24(18-22)26(28-15-13-27-14-16-28)21-9-6-10-23(17-21)31-19-20-7-4-3-5-8-20/h3-12,17-18,26-27H,13-16,19H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -4.83466  SlogP: 3.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145328  Sterimol/B1: 3.14762  Sterimol/B2: 4.00213  Sterimol/B3: 6.46102
  Sterimol/B4: 8.89759  Sterimol/L: 19.1209 
 
 Surface and Volume Properties
  Accessible surface: 754.696  Positive charged surface: 567.951  Negative charged surface: 186.745  Volume: 436.125
  Hydrophobic surface: 696.426  Hydrophilic surface: 58.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03060516
PUBCHEM-ZINC03729990