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IBS-ZINC02199115

 MMsINC code: MMs01799873
Type: Neutral
Formula: C20H28N5+
SMILES:   [NH+](CCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1)(C)C
InChI:   InChI=1/C20H27N5/c1-20(2,3)17-13-18(21-11-12-24(4)5)25-19(23-17)16(14-22-25)15-9-7-6-8-10-15/h6-10,13-14,21H,11-12H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=107.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -3.93749  SlogP: 2.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043447  Sterimol/B1: 2.3506  Sterimol/B2: 2.73123  Sterimol/B3: 4.94121
  Sterimol/B4: 8.96049  Sterimol/L: 18.6189 
 
 Surface and Volume Properties
  Accessible surface: 649.831  Positive charged surface: 488.246  Negative charged surface: 161.585  Volume: 363.375
  Hydrophobic surface: 515.23  Hydrophilic surface: 134.601
 
 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


MMs01799874
IBS-ZINC02199115