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NCID-ZINC01649543

 MMsINC code: MMs02289518
Type: Neutral
Formula: C19H22N6+2
SMILES:   [nH+]1c2ncnc(NCC[NH+](C)C)c2[nH]c1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H20N6/c1-25(2)10-9-20-18-16-19(22-12-21-18)24-17(23-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,20,21,22,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -5.99231  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242772  Sterimol/B1: 2.2918  Sterimol/B2: 4.19375  Sterimol/B3: 4.688
  Sterimol/B4: 6.79368  Sterimol/L: 19.1155 
 
 Surface and Volume Properties
  Accessible surface: 629.749  Positive charged surface: 473.535  Negative charged surface: 145.435  Volume: 338.875
  Hydrophobic surface: 424.629  Hydrophilic surface: 205.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02289519
NCID-ZINC01649543


MMs02289520
NCID-ZINC01649543