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CHEMDIV-ZINC06806524

 MMsINC code: MMs01033950
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)CC(=O)Nc1ccc(cc1)CC)cc3)CCCCC2
InChI:   InChI=1/C24H26N4O3/c1-2-16-7-9-17(10-8-16)25-22(29)15-23(30)26-18-11-12-20-19(14-18)24(31)28-13-5-3-4-6-21(28)27-20/h7-12,14H,2-6,13,15H2,1H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.79111  SlogP: 4.27607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179519  Sterimol/B1: 2.53848  Sterimol/B2: 2.70798  Sterimol/B3: 3.71581
  Sterimol/B4: 8.49048  Sterimol/L: 21.7524 
 
 Surface and Volume Properties
  Accessible surface: 716.769  Positive charged surface: 485.545  Negative charged surface: 231.224  Volume: 400
  Hydrophobic surface: 564.706  Hydrophilic surface: 152.063
 
 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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Parent related molecule:


MMs01033946
CHEMDIV-ZINC06806524