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CHEMDIV-ZINC06943851

 MMsINC code: MMs01067144
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1cc(NC(=O)C(N2N=C(c3c(nn(c3C)-c3ccccc3)C2=O)C)C)ccc1
InChI:   InChI=1/C23H23N5O3/c1-14-20-15(2)27(18-10-6-5-7-11-18)26-21(20)23(30)28(25-14)16(3)22(29)24-17-9-8-12-19(13-17)31-4/h5-13,16H,1-4H3,(H,24,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=175.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.08706  SlogP: 3.39632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801567  Sterimol/B1: 2.37538  Sterimol/B2: 2.4836  Sterimol/B3: 6.42808
  Sterimol/B4: 6.44569  Sterimol/L: 21.828 
 
 Surface and Volume Properties
  Accessible surface: 704.865  Positive charged surface: 427.901  Negative charged surface: 276.963  Volume: 396.75
  Hydrophobic surface: 572.718  Hydrophilic surface: 132.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.