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NCID-ZINC01562726

 MMsINC code: MMs02224637
Type: Ionized
Formula: C28H39N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1cc(OC)ccc1)c1c2CCCCc2c2CCCCc2c1
InChI:   InChI=1/C28H38N2O3/c1-32-24-9-6-8-22(18-24)30-15-13-29(14-16-30)19-23(31)20-33-28-17-21-7-2-3-10-25(21)26-11-4-5-12-27(26)28/h6,8-9,17-18,23,31H,2-5,7,10-16,19-20H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.631 g/mol  logS: -6.46622  SlogP: 2.59748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402952  Sterimol/B1: 2.53869  Sterimol/B2: 5.59355  Sterimol/B3: 6.05661
  Sterimol/B4: 6.76587  Sterimol/L: 23.0402 
 
 Surface and Volume Properties
  Accessible surface: 799.759  Positive charged surface: 647.374  Negative charged surface: 152.386  Volume: 469.625
  Hydrophobic surface: 733.908  Hydrophilic surface: 65.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02224636
NCID-ZINC01562726