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PUBCHEM-ZINC04238208

 MMsINC code: MMs03105896
Type: Neutral
Formula: C23H23N5O4
SMILES:   O(C)c1cc(Nc2nc3N(CCOC)C(=O)C(=Nc3cn2)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C23H23N5O4/c1-30-12-11-28-21-19(26-20(22(28)29)15-7-9-17(31-2)10-8-15)14-24-23(27-21)25-16-5-4-6-18(13-16)32-3/h4-10,13-14H,11-12H2,1-3H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.468 g/mol  logS: -5.53294  SlogP: 3.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423804  Sterimol/B1: 2.26497  Sterimol/B2: 2.52523  Sterimol/B3: 5.12538
  Sterimol/B4: 10.9907  Sterimol/L: 19.5597 
 
 Surface and Volume Properties
  Accessible surface: 739.283  Positive charged surface: 575.313  Negative charged surface: 163.97  Volume: 405.25
  Hydrophobic surface: 645.025  Hydrophilic surface: 94.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.