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IBS-ZINC02339196

 MMsINC code: MMs01836780
Type: Ionized
Formula: C28H31N4O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc2CC(CC(=O)c2cn1)c1cc(OC)c(
OC)cc1
InChI:   InChI=1/C28H30N4O5/c1-34-24-6-4-19(14-26(24)35-2)20-12-22-21(23(33)13-20)15-29-28(30-22)32-9-7-31(8-10-32)16-18-3-5-25-27(11-18)37-17-36-25/h3-6,11,14-15,20H,7-10,12-13,16-17H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.579 g/mol  logS: -4.89054  SlogP: 2.30667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701199  Sterimol/B1: 2.24329  Sterimol/B2: 2.90736  Sterimol/B3: 7.24044
  Sterimol/B4: 9.6927  Sterimol/L: 21.575 
 
 Surface and Volume Properties
  Accessible surface: 840.709  Positive charged surface: 667.505  Negative charged surface: 173.204  Volume: 480
  Hydrophobic surface: 676.729  Hydrophilic surface: 163.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01836779
IBS-ZINC02339196