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CHEMDIV-ZINC06900091

MMsINC code: MMs01058531

Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C24H26N4O2/c1-3-14-27-21-7-5-4-6-19(21)20-15-26-28(24(30)23(20)27)16-22(29)25-13-12-18-10-8-17(2)9-11-18/h4-11,15H,3,12-14,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.12833  SlogP: 3.77469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688816  Sterimol/B1: 2.14275  Sterimol/B2: 3.90308  Sterimol/B3: 4.84968
  Sterimol/B4: 9.35854  Sterimol/L: 21.1517 
 
 Surface and Volume Properties
  Accessible surface: 719.801  Positive charged surface: 465.529  Negative charged surface: 249.334  Volume: 402.875
  Hydrophobic surface: 585.311  Hydrophilic surface: 134.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.