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IFLAB-ZINC05259460

 MMsINC code: MMs02088341
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C23H22N4O3/c28-23(17-6-10-20-21(14-17)30-15-29-20)24-18-7-4-16(5-8-18)19-9-11-22(26-25-19)27-12-2-1-3-13-27/h4-11,14H,1-3,12-13,15H2,(H,24,28)

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Potential Energy
Epot(MMFF94)=153.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.43265  SlogP: 4.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127258  Sterimol/B1: 2.68192  Sterimol/B2: 3.54778  Sterimol/B3: 3.65115
  Sterimol/B4: 4.90286  Sterimol/L: 23.6873 
 
 Surface and Volume Properties
  Accessible surface: 682.371  Positive charged surface: 435.661  Negative charged surface: 241.519  Volume: 377.875
  Hydrophobic surface: 542.733  Hydrophilic surface: 139.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.