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ENAMINE-ZINC03350269

 MMsINC code: MMs01389133
Type: Neutral
Formula: C24H23N5O5
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1=CC(=O)Nc2c1cccc2)CCOC
InChI:   InChI=1/C24H23N5O5/c1-34-12-11-28(23(32)17-13-19(30)26-18-10-6-5-9-16(17)18)20-21(25)29(24(33)27-22(20)31)14-15-7-3-2-4-8-15/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)=100.646 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: 0.136403  Sterimol/B1: 2.22894  Sterimol/B2: 2.56409  Sterimol/B3: 6.36588
  Sterimol/B4: 8.75254  Sterimol/L: 17.3784 
 
 Surface and Volume Properties
  Accessible surface: 681.809  Positive charged surface: 423.697  Negative charged surface: 258.112  Volume: 415
  Hydrophobic surface: 463.995  Hydrophilic surface: 217.814
 
 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.