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ENAMINE-ZINC03409999

 MMsINC code: MMs01425094
Type: Neutral
Formula: C24H20N4O3
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C24H20N4O3/c1-16-11-13-18(14-12-16)22(29)25-26-23(30)21-19-9-5-6-10-20(19)24(31)28(27-21)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -6.55224  SlogP: 3.08272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368863  Sterimol/B1: 3.50849  Sterimol/B2: 4.11187  Sterimol/B3: 5.99651
  Sterimol/B4: 7.17416  Sterimol/L: 18.6932 
 
 Surface and Volume Properties
  Accessible surface: 692.577  Positive charged surface: 381.511  Negative charged surface: 311.067  Volume: 386.5
  Hydrophobic surface: 562.286  Hydrophilic surface: 130.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.