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CHEMBRIDGE-ZINC00075778

 MMsINC code: MMs00586341
Type: Neutral
Formula: C16H22N5+
SMILES:   [NH2+]=C(Nc1ccc(cc1)C(C)C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C16H21N5/c1-10(2)13-5-7-14(8-6-13)20-15(17)21-16-18-11(3)9-12(4)19-16/h5-10H,1-4H3,(H3,17,18,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.387 g/mol  logS: -5.06416  SlogP: 1.85594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366428  Sterimol/B1: 2.07093  Sterimol/B2: 3.0094  Sterimol/B3: 3.74446
  Sterimol/B4: 8.02872  Sterimol/L: 17.4765 
 
 Surface and Volume Properties
  Accessible surface: 569.121  Positive charged surface: 398.761  Negative charged surface: 170.36  Volume: 297.5
  Hydrophobic surface: 413.426  Hydrophilic surface: 155.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00586342
CHEMBRIDGE-ZINC00075778