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NCID-ZINC01719401

 MMsINC code: MMs02344549
Type: Ionized
Formula: C28H32NO3+
SMILES:   O1CC(C(c2c1cc(OC)cc2)c1ccc(OCC[NH+]2CCCC2)cc1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-30-24-13-14-25-27(19-24)32-20-26(21-7-3-2-4-8-21)28(25)22-9-11-23(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3/p+1/t26-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.568 g/mol  logS: -5.49216  SlogP: 4.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110071  Sterimol/B1: 2.13725  Sterimol/B2: 4.51778  Sterimol/B3: 5.24496
  Sterimol/B4: 11.772  Sterimol/L: 17.758 
 
 Surface and Volume Properties
  Accessible surface: 739.654  Positive charged surface: 573.841  Negative charged surface: 165.814  Volume: 447.875
  Hydrophobic surface: 696.511  Hydrophilic surface: 43.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02344548
NCID-ZINC01719401