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IBS-ZINC02374573

 MMsINC code: MMs01846775
Type: Neutral
Formula: C24H22N4O2
SMILES:   O(CC)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C(=O)NC)c2c1cccc2
InChI:   InChI=1/C24H22N4O2/c1-3-30-19-14-10-16(11-15-19)22-20-6-4-5-7-21(20)23(28-27-22)26-18-12-8-17(9-13-18)24(29)25-2/h4-15H,3H2,1-2H3,(H,25,29)(H,26,28)

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Potential Energy
Epot(MMFF94)=142.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.84792  SlogP: 4.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190366  Sterimol/B1: 2.69401  Sterimol/B2: 3.24046  Sterimol/B3: 3.32557
  Sterimol/B4: 9.64263  Sterimol/L: 21.2853 
 
 Surface and Volume Properties
  Accessible surface: 705.061  Positive charged surface: 432.592  Negative charged surface: 259.382  Volume: 385.75
  Hydrophobic surface: 579.245  Hydrophilic surface: 125.816
 
 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.