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IBS-ZINC05322382

 MMsINC code: MMs01938618
Type: Neutral
Formula: C19H24N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C19H23N5/c1-14-4-6-16(7-5-14)17-13-20-24-18(12-15(2)21-19(17)24)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=122.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.08589  SlogP: 1.59322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425428  Sterimol/B1: 3.0166  Sterimol/B2: 3.34245  Sterimol/B3: 3.89302
  Sterimol/B4: 7.23309  Sterimol/L: 17.5804 
 
 Surface and Volume Properties
  Accessible surface: 597.886  Positive charged surface: 460.987  Negative charged surface: 136.899  Volume: 336.125
  Hydrophobic surface: 525.448  Hydrophilic surface: 72.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01938619
IBS-ZINC05322382