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CHEMDIV-ZINC07001406

 MMsINC code: MMs01069600
Type: Neutral
Formula: C20H24N4O5
SMILES:   o1c2ncnc(N3CCOCC3)c2c(C(=O)N(Cc2occc2)CCOC)c1C
InChI:   InChI=1/C20H24N4O5/c1-14-16(20(25)24(5-9-26-2)12-15-4-3-8-28-15)17-18(21-13-22-19(17)29-14)23-6-10-27-11-7-23/h3-4,8,13H,5-7,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -5.04336  SlogP: 2.51602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313757  Sterimol/B1: 2.33245  Sterimol/B2: 4.5512  Sterimol/B3: 5.81493
  Sterimol/B4: 7.92237  Sterimol/L: 13.7898 
 
 Surface and Volume Properties
  Accessible surface: 583.223  Positive charged surface: 441.864  Negative charged surface: 139.702  Volume: 371.625
  Hydrophobic surface: 458.592  Hydrophilic surface: 124.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.