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ASINEX-ZINC04969556

 MMsINC code: MMs00418541
Type: Neutral
Formula: C21H30N5+
SMILES:   [NH+](CC(CNC=1n2nc(cc2N=C(C=1)C)-c1cc(ccc1)C)(C)C)(C)C
InChI:   InChI=1/C21H29N5/c1-15-8-7-9-17(10-15)18-12-20-23-16(2)11-19(26(20)24-18)22-13-21(3,4)14-25(5)6/h7-12,22H,13-14H2,1-6H3/p+1

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Potential Energy
Epot(MMFF94)=92.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.506 g/mol  logS: -4.38021  SlogP: 2.52322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054474  Sterimol/B1: 2.0743  Sterimol/B2: 2.88652  Sterimol/B3: 4.42879
  Sterimol/B4: 12.0083  Sterimol/L: 17.2008 
 
 Surface and Volume Properties
  Accessible surface: 679.878  Positive charged surface: 481.502  Negative charged surface: 198.377  Volume: 380.25
  Hydrophobic surface: 568.52  Hydrophilic surface: 111.358
 
 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


MMs00418542
ASINEX-ZINC04969556