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IBS-ZINC02217649

 MMsINC code: MMs01806115
Type: Ionized
Formula: C26H29N4O4+
SMILES:   o1c2ncnc(NCC[NH+]3CCOCC3)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C26H28N4O4/c1-31-20-7-3-18(4-8-20)22-23-25(27-11-12-30-13-15-33-16-14-30)28-17-29-26(23)34-24(22)19-5-9-21(32-2)10-6-19/h3-10,17H,11-16H2,1-2H3,(H,27,28,29)/p+1

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Potential Energy
Epot(MMFF94)=112.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.542 g/mol  logS: -7.69259  SlogP: 2.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342965  Sterimol/B1: 2.49546  Sterimol/B2: 3.18861  Sterimol/B3: 4.23317
  Sterimol/B4: 12.1841  Sterimol/L: 21.1106 
 
 Surface and Volume Properties
  Accessible surface: 781.471  Positive charged surface: 621.358  Negative charged surface: 155.648  Volume: 448.75
  Hydrophobic surface: 634.928  Hydrophilic surface: 146.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01806114
IBS-ZINC02217649