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MAYBRIDGE-ZINC04324301

 MMsINC code: MMs02166496
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC(=O)C1CCC1C(=O)N1CCN(CC1)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C20H23N3O3/c1-13-12-18(16-4-2-3-5-17(16)21-13)22-8-10-23(11-9-22)19(24)14-6-7-15(14)20(25)26/h2-5,12,14-15H,6-11H2,1H3,(H,25,26)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -2.49082  SlogP: 2.30262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684086  Sterimol/B1: 1.969  Sterimol/B2: 3.4141  Sterimol/B3: 4.01878
  Sterimol/B4: 8.82901  Sterimol/L: 16.472 
 
 Surface and Volume Properties
  Accessible surface: 587.987  Positive charged surface: 316.445  Negative charged surface: 147.739  Volume: 337.875
  Hydrophobic surface: 473.624  Hydrophilic surface: 114.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02166497
MAYBRIDGE-ZINC04324301