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CHEMDIV-ZINC04936058

 MMsINC code: MMs00970855
Type: Ionized
Formula: C24H33N6O+
SMILES:   O=C(NCC[NH+]1CCC(CC1)Cc1ccccc1)CCC=1C(=Nc2n(ncn2)C=1C)C
InChI:   InChI=1/C24H32N6O/c1-18-22(19(2)30-24(28-18)26-17-27-30)8-9-23(31)25-12-15-29-13-10-21(11-14-29)16-20-6-4-3-5-7-20/h3-7,17,21H,8-16H2,1-2H3,(H,25,31)/p+1

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Potential Energy
Epot(MMFF94)=71.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -4.26073  SlogP: 2.04907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293009  Sterimol/B1: 2.27543  Sterimol/B2: 3.08703  Sterimol/B3: 4.27467
  Sterimol/B4: 7.09534  Sterimol/L: 24.6412 
 
 Surface and Volume Properties
  Accessible surface: 763.684  Positive charged surface: 542.853  Negative charged surface: 220.831  Volume: 432.25
  Hydrophobic surface: 582.893  Hydrophilic surface: 180.791
 
 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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MMs00970854
CHEMDIV-ZINC04936058