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CHEMDIV-ZINC04034678

 MMsINC code: MMs00923326
Type: Ionized
Formula: C21H29N4O2+
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCC[NH+]1C(CCCC1C)C
InChI:   InChI=1/C21H28N4O2/c1-16-7-6-8-17(2)24(16)14-13-22-20(26)15-25-21(27)12-11-19(23-25)18-9-4-3-5-10-18/h3-5,9-12,16-17H,6-8,13-15H2,1-2H3,(H,22,26)/p+1/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.07236  SlogP: 0.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716865  Sterimol/B1: 2.42076  Sterimol/B2: 3.33712  Sterimol/B3: 6.31525
  Sterimol/B4: 6.93337  Sterimol/L: 19.2553 
 
 Surface and Volume Properties
  Accessible surface: 673.386  Positive charged surface: 452.059  Negative charged surface: 221.327  Volume: 381.75
  Hydrophobic surface: 545.724  Hydrophilic surface: 127.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00923325
CHEMDIV-ZINC04034678