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MMsINC code: MMs03893672

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ccncc1C

InChI:

InChI=1/C19H22N2O3/c1-13-12-20-10-9-16(13)18(14-5-7-15(24-2)8-6-14)21-11-3-4-17(21)19(22)23/h5-10,12,17-18H,3-4,11H2,1-2H3,(H,22,23)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.388 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.52516	SlogP: 3.13252	Reactive groups: 0

Topological Properties
Globularity: 0.238381	Sterimol/B1: 2.39058	Sterimol/B2: 3.38566	Sterimol/B3: 6.66495
Sterimol/B4: 8.34821	Sterimol/L: 14.0455

Surface and Volume Properties
Accessible surface: 540.817	Positive charged surface: 407.516	Negative charged surface: 133.301	Volume: 317
Hydrophobic surface: 458.621	Hydrophilic surface: 82.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.