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IBS-ZINC02451382

 MMsINC code: MMs01868507
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N/NC(=O)c1n[nH]c(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H24N4O4/c1-13-6-7-16(8-14(13)2)17-11-18(25-24-17)22(27)26-23-12-15-9-19(28-3)21(30-5)20(10-15)29-4/h6-12H,1-5H3,(H,24,25)(H,26,27)/b23-12-

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Potential Energy
Epot(MMFF94)=185.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -5.62127  SlogP: 3.48324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308874  Sterimol/B1: 3.56639  Sterimol/B2: 3.80436  Sterimol/B3: 5.46064
  Sterimol/B4: 5.71725  Sterimol/L: 20.7661 
 
 Surface and Volume Properties
  Accessible surface: 698.133  Positive charged surface: 486.012  Negative charged surface: 212.122  Volume: 390
  Hydrophobic surface: 549.091  Hydrophilic surface: 149.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.