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CHEMDIV-ZINC04935804

 MMsINC code: MMs00970758
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C(=O)C(NC(=O)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C)C(C)C)C
InChI:   InChI=1/C24H30N4O3/c1-14(2)22(24(30)31-6)26-20(29)13-12-19-15(3)25-23-21(18-10-8-7-9-11-18)16(4)27-28(23)17(19)5/h7-11,14,22H,12-13H2,1-6H3,(H,26,29)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=126.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.04145  SlogP: 4.28952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602362  Sterimol/B1: 2.30988  Sterimol/B2: 3.89631  Sterimol/B3: 5.0301
  Sterimol/B4: 7.33728  Sterimol/L: 20.8329 
 
 Surface and Volume Properties
  Accessible surface: 745.957  Positive charged surface: 487.842  Negative charged surface: 258.115  Volume: 424.125
  Hydrophobic surface: 623.106  Hydrophilic surface: 122.851
 
 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.