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IFLAB-ZINC05256221

 MMsINC code: MMs02085900
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2cc(NC(=O)N3CCn4c(ccc4)C3c3ccc(OCC)cc3)ccc2OC1
InChI:   InChI=1/C23H23N3O4/c1-2-28-18-8-5-16(6-9-18)22-19-4-3-11-25(19)12-13-26(22)23(27)24-17-7-10-20-21(14-17)30-15-29-20/h3-11,14,22H,2,12-13,15H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -3.82968  SlogP: 4.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145543  Sterimol/B1: 2.03445  Sterimol/B2: 2.92613  Sterimol/B3: 5.24057
  Sterimol/B4: 12.2902  Sterimol/L: 16.7948 
 
 Surface and Volume Properties
  Accessible surface: 675.927  Positive charged surface: 472.618  Negative charged surface: 203.308  Volume: 380.625
  Hydrophobic surface: 552.868  Hydrophilic surface: 123.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.