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MAYBRIDGE-ZINC00127825

 MMsINC code: MMs02136659
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(Nc1ccc(cc1)C(C)(C)C)c1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C19H27N3O/c1-18(2,3)13-8-10-14(11-9-13)20-17(23)15-12-16(19(4,5)6)21-22(15)7/h8-12H,1-7H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -4.77612  SlogP: 4.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408584  Sterimol/B1: 2.83753  Sterimol/B2: 4.14256  Sterimol/B3: 4.33965
  Sterimol/B4: 4.70575  Sterimol/L: 18.2879 
 
 Surface and Volume Properties
  Accessible surface: 605.424  Positive charged surface: 407.952  Negative charged surface: 197.472  Volume: 331.5
  Hydrophobic surface: 456.467  Hydrophilic surface: 148.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.