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ENAMINE-ZINC06831945

 MMsINC code: MMs01701547
Type: Tautomer
Formula: C18H26N6
SMILES:   N1C(=NC(=NC1=N)CN1CCC(CC1)C)Nc1ccccc1CC
InChI:   InChI=1/C18H26N6/c1-3-14-6-4-5-7-15(14)20-18-22-16(21-17(19)23-18)12-24-10-8-13(2)9-11-24/h4-7,13H,3,8-12H2,1-2H3,(H3,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.448 g/mol  logS: -4.64086  SlogP: 2.68524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360957  Sterimol/B1: 2.99802  Sterimol/B2: 3.42548  Sterimol/B3: 4.4166
  Sterimol/B4: 6.63184  Sterimol/L: 17.639 
 
 Surface and Volume Properties
  Accessible surface: 607.028  Positive charged surface: 443.943  Negative charged surface: 163.086  Volume: 334.875
  Hydrophobic surface: 448.228  Hydrophilic surface: 158.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01701546
ENAMINE-ZINC06831945