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CHEMDIV-ZINC01517069

 MMsINC code: MMs00867285
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CC)c1ccc(cc1)C1=Nc2n(nc(c2)C(=O)Nc2cc(C)c(cc2)C)C(=C1)C
InChI:   InChI=1/C24H24N4O2/c1-5-30-20-10-7-18(8-11-20)21-13-17(4)28-23(26-21)14-22(27-28)24(29)25-19-9-6-15(2)16(3)12-19/h6-14H,5H2,1-4H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=131.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.42564  SlogP: 5.14614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00888156  Sterimol/B1: 2.77591  Sterimol/B2: 3.4686  Sterimol/B3: 3.47351
  Sterimol/B4: 6.68706  Sterimol/L: 24.3264 
 
 Surface and Volume Properties
  Accessible surface: 728.428  Positive charged surface: 438.621  Negative charged surface: 289.807  Volume: 394.5
  Hydrophobic surface: 620.134  Hydrophilic surface: 108.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.