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NCID-ZINC05954715

 MMsINC code: MMs02512861
Type: Ionized
Formula: C28H34NO2+
SMILES:   OC(CC1[NH+](C)C(CCC1)CC(O)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-29-25(20-27(30)22-12-5-2-6-13-22)18-11-19-26(29)21-28(31,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-27,30-31H,11,18-21H2,1H3/p+1/t25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -5.52035  SlogP: 4.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142303  Sterimol/B1: 3.57473  Sterimol/B2: 4.72586  Sterimol/B3: 5.83696
  Sterimol/B4: 6.85674  Sterimol/L: 18.1167 
 
 Surface and Volume Properties
  Accessible surface: 711.029  Positive charged surface: 470.858  Negative charged surface: 240.17  Volume: 444.625
  Hydrophobic surface: 654.626  Hydrophilic surface: 56.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02512860
NCID-ZINC05954715