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ANALYTICONDISCOVERY-ZINC05434158

 MMsINC code: MMs00038050
Type: Neutral
Formula: C19H22N4O5
SMILES:   O1C2C(OCC2OCC(=O)N)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C19H22N4O5/c1-25-12-4-2-11(3-5-12)13-6-7-21-19(22-13)23-14-8-27-18-15(9-28-17(14)18)26-10-16(20)24/h2-7,14-15,17-18H,8-10H2,1H3,(H2,20,24)(H,21,22,23)/t14-,15+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -4.13566  SlogP: 0.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225836  Sterimol/B1: 3.35  Sterimol/B2: 3.60744  Sterimol/B3: 4.20798
  Sterimol/B4: 6.10546  Sterimol/L: 23.369 
 
 Surface and Volume Properties
  Accessible surface: 677.29  Positive charged surface: 508.493  Negative charged surface: 162.833  Volume: 351.375
  Hydrophobic surface: 478.612  Hydrophilic surface: 198.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.