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ENAMINE-ZINC03421130

 MMsINC code: MMs01432018
Type: Neutral
Formula: C24H23N5O5
SMILES:   O=C1NC(=O)N(CCOC)C(N)=C1N(C(=O)C1=CC(=O)Nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C24H23N5O5/c1-34-12-11-28-21(25)20(22(31)27-24(28)33)29(14-15-7-3-2-4-8-15)23(32)17-13-19(30)26-18-10-6-5-9-16(17)18/h2-10,13H,11-12,14,25H2,1H3,(H,26,30)(H,27,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.478 g/mol  logS: -5.03009  SlogP: 1.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136156  Sterimol/B1: 3.17106  Sterimol/B2: 4.0346  Sterimol/B3: 5.52542
  Sterimol/B4: 7.99021  Sterimol/L: 16.9797 
 
 Surface and Volume Properties
  Accessible surface: 674.352  Positive charged surface: 434.654  Negative charged surface: 239.698  Volume: 415
  Hydrophobic surface: 453.612  Hydrophilic surface: 220.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.