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NIH-ZINC03959167

 MMsINC code: MMs02526369
Type: Ionized
Formula: C25H28N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)COC1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C25H27N3O5/c1-2-28-20-6-4-3-5-19(20)22(14-24(28)29)31-16-25(30)27-11-9-26(10-12-27)15-18-7-8-21-23(13-18)33-17-32-21/h3-8,13-14H,2,9-12,15-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -4.33474  SlogP: 1.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353457  Sterimol/B1: 2.24226  Sterimol/B2: 3.17868  Sterimol/B3: 4.78141
  Sterimol/B4: 8.41041  Sterimol/L: 21.3669 
 
 Surface and Volume Properties
  Accessible surface: 747.192  Positive charged surface: 522.347  Negative charged surface: 224.844  Volume: 431.75
  Hydrophobic surface: 576.566  Hydrophilic surface: 170.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02526368
NIH-ZINC03959167