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CHEMDIV-ZINC04992542

 MMsINC code: MMs00977596
Type: Ionized
Formula: C19H23N4O4+
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCC[NH+]1CCOCC1)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)/p+1

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Potential Energy
Epot(MMFF94)=78.1047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -3.52973  SlogP: -0.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391351  Sterimol/B1: 2.51117  Sterimol/B2: 3.50502  Sterimol/B3: 3.64619
  Sterimol/B4: 8.14121  Sterimol/L: 19.0402 
 
 Surface and Volume Properties
  Accessible surface: 634.435  Positive charged surface: 461.557  Negative charged surface: 172.878  Volume: 349.125
  Hydrophobic surface: 482.322  Hydrophilic surface: 152.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00977595
CHEMDIV-ZINC04992542