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PUBCHEM-ZINC06174502

 MMsINC code: MMs03580568
Type: Neutral
Formula: C20H28N6O3+2
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)CC(O)c1ccccc
1)C
InChI:   InChI=1/C20H26N6O3/c1-22-9-11-25(12-10-22)19-21-17-16(18(28)24(3)20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,9-13H2,1-3H3/p+2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=65.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -2.23011  SlogP: -1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07375  Sterimol/B1: 2.34277  Sterimol/B2: 2.94897  Sterimol/B3: 4.16017
  Sterimol/B4: 12.9426  Sterimol/L: 15.2975 
 
 Surface and Volume Properties
  Accessible surface: 653.042  Positive charged surface: 536.901  Negative charged surface: 116.141  Volume: 389.25
  Hydrophobic surface: 497.087  Hydrophilic surface: 155.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.