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PUBCHEM-ZINC01109359

 MMsINC code: MMs02771801
Type: Neutral
Formula: C25H22N4O3
SMILES:   O(C)c1ccc(N2C(=O)C(Nc3ccc(cc3)Cc3[nH]c4c(n3)cccc4)CC2=O)cc1
InChI:   InChI=1/C25H22N4O3/c1-32-19-12-10-18(11-13-19)29-24(30)15-22(25(29)31)26-17-8-6-16(7-9-17)14-23-27-20-4-2-3-5-21(20)28-23/h2-13,22,26H,14-15H2,1H3,(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.476 g/mol  logS: -5.59468  SlogP: 3.90627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505508  Sterimol/B1: 3.00757  Sterimol/B2: 3.02345  Sterimol/B3: 5.29278
  Sterimol/B4: 6.39143  Sterimol/L: 22.9754 
 
 Surface and Volume Properties
  Accessible surface: 723.115  Positive charged surface: 457.421  Negative charged surface: 265.695  Volume: 404.25
  Hydrophobic surface: 594.046  Hydrophilic surface: 129.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.