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CHEMDIV-ZINC04992542

 MMsINC code: MMs00977595
Type: Neutral
Formula: C19H22N4O4
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN1CCOCC1)cccc2
InChI:   InChI=1/C19H22N4O4/c24-17(20-6-3-7-22-8-10-26-11-9-22)13-23-18-14-4-1-2-5-16(14)27-19(25)15(18)12-21-23/h1-2,4-5,12H,3,6-11,13H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.55412  SlogP: 1.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426762  Sterimol/B1: 2.76045  Sterimol/B2: 3.1277  Sterimol/B3: 4.23728
  Sterimol/B4: 7.97752  Sterimol/L: 18.4484 
 
 Surface and Volume Properties
  Accessible surface: 636.684  Positive charged surface: 460.686  Negative charged surface: 175.997  Volume: 344.25
  Hydrophobic surface: 495.958  Hydrophilic surface: 140.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00977596
CHEMDIV-ZINC04992542