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ANALYTICONDISCOVERY-ZINC04259018

 MMsINC code: MMs00033681
Type: Neutral
Formula: C25H22N6O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3cccnc3)C2)=CC=C1NC(=O)Nc1cc(ccc1)C
#N
InChI:   InChI=1/C25H22N6O3/c26-11-16-3-1-5-20(10-16)28-25(34)29-21-6-7-22-19-9-17(14-31(22)24(21)33)13-30(15-19)23(32)18-4-2-8-27-12-18/h1-8,10,12,17,19H,9,13-15H2,(H2,28,29,34)/t17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=145.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.49 g/mol  logS: -4.04588  SlogP: 2.47688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127186  Sterimol/B1: 4.67804  Sterimol/B2: 4.72464  Sterimol/B3: 5.32071
  Sterimol/B4: 6.88577  Sterimol/L: 16.4673 
 
 Surface and Volume Properties
  Accessible surface: 698.868  Positive charged surface: 458.996  Negative charged surface: 239.872  Volume: 413.125
  Hydrophobic surface: 500.828  Hydrophilic surface: 198.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.