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CHEMDIV-ZINC06900068

 MMsINC code: MMs01058516
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C24H26N4O2/c1-3-13-27-21-10-5-4-9-19(21)20-15-26-28(24(30)23(20)27)16-22(29)25-12-11-18-8-6-7-17(2)14-18/h4-10,14-15H,3,11-13,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7572 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: 0.0604838  Sterimol/B1: 2.12711  Sterimol/B2: 3.75739  Sterimol/B3: 4.41062
  Sterimol/B4: 9.36167  Sterimol/L: 19.9064 
 
 Surface and Volume Properties
  Accessible surface: 719.17  Positive charged surface: 467.333  Negative charged surface: 246.648  Volume: 401.625
  Hydrophobic surface: 584.942  Hydrophilic surface: 134.228
 
 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.