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CHEMDIV-ZINC06807717

 MMsINC code: MMs01035208
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1cc(NC(=O)C(n2c(c3c(C=NN(C3=O)c3ccccc3)c2C)C)C)ccc1
InChI:   InChI=1/C24H24N4O3/c1-15-21-14-25-28(19-10-6-5-7-11-19)24(30)22(21)16(2)27(15)17(3)23(29)26-18-9-8-12-20(13-18)31-4/h5-14,17H,1-4H3,(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.94855  SlogP: 4.40304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058315  Sterimol/B1: 2.43575  Sterimol/B2: 4.73548  Sterimol/B3: 5.20036
  Sterimol/B4: 6.27069  Sterimol/L: 22.3021 
 
 Surface and Volume Properties
  Accessible surface: 700.832  Positive charged surface: 442.721  Negative charged surface: 258.111  Volume: 400.625
  Hydrophobic surface: 586.102  Hydrophilic surface: 114.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.