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CHEMDIV-ZINC06901900

 MMsINC code: MMs01059580
Type: Neutral
Formula: C23H26N4O4
SMILES:   o1c2nc(nc(N3CCN(CC3)c3ccc(cc3)C(=O)C)c2c(C(OCC)=O)c1C)C
InChI:   InChI=1/C23H26N4O4/c1-5-30-23(29)19-15(3)31-22-20(19)21(24-16(4)25-22)27-12-10-26(11-13-27)18-8-6-17(7-9-18)14(2)28/h6-9H,5,10-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -5.93372  SlogP: 3.54554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731973  Sterimol/B1: 2.10937  Sterimol/B2: 2.34931  Sterimol/B3: 4.84688
  Sterimol/B4: 10.2139  Sterimol/L: 17.7273 
 
 Surface and Volume Properties
  Accessible surface: 692.272  Positive charged surface: 447.108  Negative charged surface: 241.23  Volume: 401.75
  Hydrophobic surface: 527.09  Hydrophilic surface: 165.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.