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IBS-ZINC02417406

 MMsINC code: MMs01857261
Type: Neutral
Formula: C25H26N4O4
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCc2ccc(OC)cc2)c1N)cccc3
InChI:   InChI=1/C25H26N4O4/c1-31-17-10-8-16(9-11-17)12-13-29-23(26)21(25(30)33-15-18-5-4-14-32-18)22-24(29)28-20-7-3-2-6-19(20)27-22/h2-3,6-11,18H,4-5,12-15,26H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -5.53505  SlogP: 4.02017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496119  Sterimol/B1: 3.6003  Sterimol/B2: 3.98558  Sterimol/B3: 5.11702
  Sterimol/B4: 9.87811  Sterimol/L: 21.454 
 
 Surface and Volume Properties
  Accessible surface: 778.494  Positive charged surface: 526.888  Negative charged surface: 251.606  Volume: 424.875
  Hydrophobic surface: 642.101  Hydrophilic surface: 136.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.