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ASINEX-ZINC04969558

 MMsINC code: MMs00418543
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH+](CCCNC=1n2nc(cc2N=C(C=1)C)-c1cc(ccc1)C)(C)C
InChI:   InChI=1/C19H25N5/c1-14-7-5-8-16(11-14)17-13-19-21-15(2)12-18(24(19)22-17)20-9-6-10-23(3)4/h5,7-8,11-13,20H,6,9-10H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=76.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -3.97667  SlogP: 1.88712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029367  Sterimol/B1: 2.0928  Sterimol/B2: 2.38028  Sterimol/B3: 4.10605
  Sterimol/B4: 12.0274  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 654.282  Positive charged surface: 475.654  Negative charged surface: 178.627  Volume: 348.625
  Hydrophobic surface: 547.723  Hydrophilic surface: 106.559
 
 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


MMs00418544
ASINEX-ZINC04969558