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IBS-ZINC05243837

 MMsINC code: MMs01933405
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+](CCNC=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1)(C)C
InChI:   InChI=1/C20H25N5/c1-5-9-17-15(2)23-20-18(16-10-7-6-8-11-16)14-22-25(20)19(17)21-12-13-24(3)4/h5-8,10-11,14,21H,1,9,12-13H2,2-4H3/p+1

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Potential Energy
Epot(MMFF94)=107.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -4.34682  SlogP: 2.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514766  Sterimol/B1: 2.79327  Sterimol/B2: 3.78755  Sterimol/B3: 4.06958
  Sterimol/B4: 8.70461  Sterimol/L: 17.3475 
 
 Surface and Volume Properties
  Accessible surface: 646.3  Positive charged surface: 477.064  Negative charged surface: 169.236  Volume: 358.5
  Hydrophobic surface: 525.723  Hydrophilic surface: 120.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01933406
IBS-ZINC05243837