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CHEMSTAR-ZINC03144138

 MMsINC code: MMs01083962
Type: Neutral
Formula: C25H24N4O4
SMILES:   O=C(NC(C(=O)NNC(=O)c1ccccc1)C)c1ccccc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H24N4O4/c1-16-12-14-19(15-13-16)23(31)27-21-11-7-6-10-20(21)25(33)26-17(2)22(30)28-29-24(32)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,26,33)(H,27,31)(H,28,30)(H,29,32)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.491 g/mol  logS: -6.52709  SlogP: 2.82682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296792  Sterimol/B1: 2.10751  Sterimol/B2: 2.94166  Sterimol/B3: 4.68389
  Sterimol/B4: 11.5487  Sterimol/L: 22.1957 
 
 Surface and Volume Properties
  Accessible surface: 771.784  Positive charged surface: 422.446  Negative charged surface: 349.338  Volume: 423.25
  Hydrophobic surface: 604.435  Hydrophilic surface: 167.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.