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NCID-ZINC01556990

 MMsINC code: MMs02220298
Type: Tautomer
Formula: C15H22N4
SMILES:   n1c2c(ccc(N(C)C)c2)c(N(C)C)cc1N(C)C
InChI:   InChI=1/C15H22N4/c1-17(2)11-7-8-12-13(9-11)16-15(19(5)6)10-14(12)18(3)4/h7-10H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.369 g/mol  logS: -2.06691  SlogP: 2.4328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551288  Sterimol/B1: 3.55254  Sterimol/B2: 3.59641  Sterimol/B3: 4.66066
  Sterimol/B4: 6.33006  Sterimol/L: 13.8716 
 
 Surface and Volume Properties
  Accessible surface: 524.294  Positive charged surface: 472.12  Negative charged surface: 48.2669  Volume: 277.875
  Hydrophobic surface: 503.938  Hydrophilic surface: 20.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02220297
NCID-ZINC01556990