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NCID-ZINC01591481

 MMsINC code: MMs02246174
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N=C(N)C=CN1COC(COCc1ccccc1)COCc1ccccc1
InChI:   InChI=1/C22H25N3O4/c23-21-11-12-25(22(26)24-21)17-29-20(15-27-13-18-7-3-1-4-8-18)16-28-14-19-9-5-2-6-10-19/h1-12,20H,13-17H2,(H2,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.17704  SlogP: 3.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102702  Sterimol/B1: 2.63224  Sterimol/B2: 3.65959  Sterimol/B3: 4.42399
  Sterimol/B4: 7.2103  Sterimol/L: 17.3193 
 
 Surface and Volume Properties
  Accessible surface: 648.46  Positive charged surface: 435.616  Negative charged surface: 212.844  Volume: 385.125
  Hydrophobic surface: 483.108  Hydrophilic surface: 165.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.