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AURORAFEINCHEMIE-ZINC04064326

MMsINC code: MMs00465251

Type: Neutral
Formula: C19H23N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCCC
InChI:   InChI=1/C19H23N3O2/c1-3-4-9-21-11-17(23)22-12(2)18-14(10-16(22)19(21)24)13-7-5-6-8-15(13)20-18/h5-8,12,16,20H,3-4,9-11H2,1-2H3/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -3.63854  SlogP: 2.71997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412715  Sterimol/B1: 2.43933  Sterimol/B2: 4.30838  Sterimol/B3: 4.54603
  Sterimol/B4: 5.99883  Sterimol/L: 18.3176 
 
 Surface and Volume Properties
  Accessible surface: 576.492  Positive charged surface: 390.319  Negative charged surface: 180.204  Volume: 317.25
  Hydrophobic surface: 461.623  Hydrophilic surface: 114.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.