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CHEMDIV-ZINC06738632

 MMsINC code: MMs01006931
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H22N4O2/c1-17(19-7-3-2-4-8-19)26-23(29)16-28-24(30)21-10-6-5-9-20(21)22(27-28)15-18-11-13-25-14-12-18/h2-14,17H,15-16H2,1H3,(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.92437  SlogP: 3.45707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800236  Sterimol/B1: 2.33451  Sterimol/B2: 5.1735  Sterimol/B3: 5.32592
  Sterimol/B4: 7.87219  Sterimol/L: 17.7332 
 
 Surface and Volume Properties
  Accessible surface: 685.705  Positive charged surface: 433.785  Negative charged surface: 251.92  Volume: 389.25
  Hydrophobic surface: 577.757  Hydrophilic surface: 107.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.