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PUBCHEM-ZINC00975235

 MMsINC code: MMs02747401
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C25H24N4O2/c1-25(2,3)24(31)27-19-14-10-17(11-15-19)23(30)26-18-12-8-16(9-13-18)22-28-20-6-4-5-7-21(20)29-22/h4-15H,1-3H3,(H,26,30)(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -7.27499  SlogP: 5.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128197  Sterimol/B1: 2.46289  Sterimol/B2: 2.7552  Sterimol/B3: 4.73164
  Sterimol/B4: 5.54935  Sterimol/L: 24.2975 
 
 Surface and Volume Properties
  Accessible surface: 728.749  Positive charged surface: 425.503  Negative charged surface: 303.246  Volume: 404.125
  Hydrophobic surface: 580.508  Hydrophilic surface: 148.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.