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IBS-ZINC04981282

 MMsINC code: MMs01910115
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(CC)c1ccc(cc1)-c1n[nH]c(C(=O)N\N=C\c2c3c(ccc2O)cccc3)c1C
InChI:   InChI=1/C24H22N4O3/c1-3-31-18-11-8-17(9-12-18)22-15(2)23(27-26-22)24(30)28-25-14-20-19-7-5-4-6-16(19)10-13-21(20)29/h4-14,29H,3H2,1-2H3,(H,26,27)(H,28,30)/b25-14+

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Potential Energy
Epot(MMFF94)=130.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.57628  SlogP: 4.40652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00610147  Sterimol/B1: 2.67351  Sterimol/B2: 3.04829  Sterimol/B3: 4.63367
  Sterimol/B4: 5.27797  Sterimol/L: 24.044 
 
 Surface and Volume Properties
  Accessible surface: 725.086  Positive charged surface: 436.511  Negative charged surface: 277.784  Volume: 397.625
  Hydrophobic surface: 532.402  Hydrophilic surface: 192.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.