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MAYBRIDGE-ZINC04362601

 MMsINC code: MMs02170901
Type: Neutral
Formula: C17H22N4O2
SMILES:   o1nc(cc1C)C(=O)NCc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C17H22N4O2/c1-13-11-16(19-23-13)17(22)18-12-14-3-5-15(6-4-14)21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.38571  SlogP: 1.93122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402089  Sterimol/B1: 2.57341  Sterimol/B2: 2.74045  Sterimol/B3: 4.51659
  Sterimol/B4: 5.65923  Sterimol/L: 20.1967 
 
 Surface and Volume Properties
  Accessible surface: 593.465  Positive charged surface: 416.688  Negative charged surface: 176.777  Volume: 309.375
  Hydrophobic surface: 495.072  Hydrophilic surface: 98.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02170902
MAYBRIDGE-ZINC04362601