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ANALYTICONDISCOVERY-ZINC04259047

 MMsINC code: MMs00033694
Type: Neutral
Formula: C25H22N6O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ncccc3)C2)=CC=C1NC(=O)Nc1cc(ccc1)C
#N
InChI:   InChI=1/C25H22N6O3/c26-12-16-4-3-5-19(11-16)28-25(34)29-21-7-8-22-18-10-17(14-31(22)24(21)33)13-30(15-18)23(32)20-6-1-2-9-27-20/h1-9,11,17-18H,10,13-15H2,(H2,28,29,34)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=157.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.49 g/mol  logS: -4.1988  SlogP: 2.47688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131655  Sterimol/B1: 2.50245  Sterimol/B2: 4.10213  Sterimol/B3: 4.95573
  Sterimol/B4: 9.48822  Sterimol/L: 16.284 
 
 Surface and Volume Properties
  Accessible surface: 715.181  Positive charged surface: 456.737  Negative charged surface: 258.444  Volume: 414.25
  Hydrophobic surface: 526.23  Hydrophilic surface: 188.951
 
 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.