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CHEMDIV-ZINC06944211

 MMsINC code: MMs01067212
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1ccccc1NC(=O)C(N1N=C(c2c(nn(c2C)-c2ccccc2)C1=O)C)C
InChI:   InChI=1/C23H23N5O3/c1-14-20-15(2)27(17-10-6-5-7-11-17)26-21(20)23(30)28(25-14)16(3)22(29)24-18-12-8-9-13-19(18)31-4/h5-13,16H,1-4H3,(H,24,29)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=179.743 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: 0.0775568  Sterimol/B1: 2.26233  Sterimol/B2: 2.30417  Sterimol/B3: 6.73952
  Sterimol/B4: 6.79869  Sterimol/L: 20.6594 
 
 Surface and Volume Properties
  Accessible surface: 708.779  Positive charged surface: 432.059  Negative charged surface: 276.72  Volume: 393.75
  Hydrophobic surface: 585.812  Hydrophilic surface: 122.967
 
 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.