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IBS-ZINC05345189

 MMsINC code: MMs01941043
Type: Ionized
Formula: C21H23N4O4+
SMILES:   o1c2ncnc(NCCC[NH+]3CCOCC3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C21H22N4O4/c1-4-15(27-10-1)17-18-20(22-6-3-7-25-8-12-26-13-9-25)23-14-24-21(18)29-19(17)16-5-2-11-28-16/h1-2,4-5,10-11,14H,3,6-9,12-13H2,(H,22,23,24)/p+1

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Potential Energy
Epot(MMFF94)=39.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -6.9285  SlogP: 2.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028138  Sterimol/B1: 2.47317  Sterimol/B2: 2.55365  Sterimol/B3: 3.96406
  Sterimol/B4: 9.83495  Sterimol/L: 19.7317 
 
 Surface and Volume Properties
  Accessible surface: 667.64  Positive charged surface: 470.242  Negative charged surface: 191.9  Volume: 374.125
  Hydrophobic surface: 526.106  Hydrophilic surface: 141.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01941042
IBS-ZINC05345189