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CHEMDIV-ZINC04035171

 MMsINC code: MMs00923574
Type: Ionized
Formula: C20H27N4O2+
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C20H26N4O2/c1-16-7-5-6-13-23(16)14-12-21-19(25)15-24-20(26)11-10-18(22-24)17-8-3-2-4-9-17/h2-4,8-11,16H,5-7,12-15H2,1H3,(H,21,25)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -3.74515  SlogP: 0.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697751  Sterimol/B1: 2.23609  Sterimol/B2: 3.84215  Sterimol/B3: 6.36278
  Sterimol/B4: 6.57121  Sterimol/L: 19.2941 
 
 Surface and Volume Properties
  Accessible surface: 654.63  Positive charged surface: 453.567  Negative charged surface: 201.063  Volume: 360.625
  Hydrophobic surface: 538.662  Hydrophilic surface: 115.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00923573
CHEMDIV-ZINC04035171