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IBS-ZINC02426397

 MMsINC code: MMs01860267
Type: Neutral
Formula: C23H26N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CCCOCC)cccc3
InChI:   InChI=1/C23H26N4O4/c1-5-31-12-8-11-27-22(15-13-18(28-2)20(30-4)19(14-15)29-3)26-21-23(27)25-17-10-7-6-9-16(17)24-21/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -6.98033  SlogP: 4.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456931  Sterimol/B1: 2.2626  Sterimol/B2: 2.4286  Sterimol/B3: 4.28394
  Sterimol/B4: 14.0865  Sterimol/L: 18.03 
 
 Surface and Volume Properties
  Accessible surface: 706.302  Positive charged surface: 534.588  Negative charged surface: 171.714  Volume: 405.75
  Hydrophobic surface: 592.059  Hydrophilic surface: 114.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.