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IBS-ZINC05246085

 MMsINC code: MMs01934017
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C)CC
InChI:   InChI=1/C20H25N5/c1-4-23-9-11-24(12-10-23)19-13-16(3)22-20-18(14-21-25(19)20)17-7-5-15(2)6-8-17/h5-8,13-14H,4,9-12H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=122.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -4.4131  SlogP: 1.98332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387082  Sterimol/B1: 2.16276  Sterimol/B2: 3.42253  Sterimol/B3: 3.493
  Sterimol/B4: 8.73034  Sterimol/L: 18.3173 
 
 Surface and Volume Properties
  Accessible surface: 629.891  Positive charged surface: 471.233  Negative charged surface: 158.658  Volume: 354.75
  Hydrophobic surface: 556.43  Hydrophilic surface: 73.461
 
 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


MMs01934018
IBS-ZINC05246085