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ENAMINE-ZINC07007362

 MMsINC code: MMs01719959
Type: Tautomer
Formula: C17H24N6
SMILES:   N1C(=N\C(\N=C1N)=N/c1ccccc1C)CN1CCC(CC1)C
InChI:   InChI=1/C17H24N6/c1-12-7-9-23(10-8-12)11-15-20-16(18)22-17(21-15)19-14-6-4-3-5-13(14)2/h3-6,12H,7-11H2,1-2H3,(H3,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.421 g/mol  logS: -4.12564  SlogP: 2.03082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138771  Sterimol/B1: 2.45963  Sterimol/B2: 2.54562  Sterimol/B3: 5.01517
  Sterimol/B4: 8.82479  Sterimol/L: 14.3174 
 
 Surface and Volume Properties
  Accessible surface: 538.494  Positive charged surface: 412.53  Negative charged surface: 125.964  Volume: 315.875
  Hydrophobic surface: 381.478  Hydrophilic surface: 157.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01719958
ENAMINE-ZINC07007362