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ENAMINE-ZINC03190451

 MMsINC code: MMs01300954
Type: Tautomer
Formula: C19H22N6
SMILES:   n1n(cc(\C=N/NC2=NCCCCC2)c1-c1ccccc1)CCC#N
InChI:   InChI=1/C19H22N6/c20-11-7-13-25-15-17(19(24-25)16-8-3-1-4-9-16)14-22-23-18-10-5-2-6-12-21-18/h1,3-4,8-9,14-15H,2,5-7,10,12-13H2,(H,21,23)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -3.48561  SlogP: 3.62618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564207  Sterimol/B1: 2.41528  Sterimol/B2: 3.30081  Sterimol/B3: 3.3739
  Sterimol/B4: 11.2704  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 630.571  Positive charged surface: 420.055  Negative charged surface: 210.516  Volume: 340.375
  Hydrophobic surface: 471.351  Hydrophilic surface: 159.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01300951
ENAMINE-ZINC03190451