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IBS-ZINC05215930

 MMsINC code: MMs01932009
Type: Neutral
Formula: C19H28N5+
SMILES:   [NH+](C(C)C)(C(C)C)CCNc1ncnc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C19H27N5/c1-12(2)24(13(3)4)9-8-20-19-18-17(21-11-22-19)15-10-14(5)6-7-16(15)23-18/h6-7,10-13,23H,8-9H2,1-5H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.468 g/mol  logS: -4.1571  SlogP: 2.53312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442658  Sterimol/B1: 3.90341  Sterimol/B2: 4.32062  Sterimol/B3: 4.51061
  Sterimol/B4: 5.31699  Sterimol/L: 18.6112 
 
 Surface and Volume Properties
  Accessible surface: 626.13  Positive charged surface: 437.499  Negative charged surface: 183.084  Volume: 346.875
  Hydrophobic surface: 451.937  Hydrophilic surface: 174.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01932010
IBS-ZINC05215930