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MMsINC code: MMs03211391

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

OC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.207 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.48284	SlogP: 3.77042	Reactive groups: 0

Topological Properties
Globularity: 0.153929	Sterimol/B1: 2.51258	Sterimol/B2: 3.26914	Sterimol/B3: 5.97769
Sterimol/B4: 7.92002	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 561.651	Positive charged surface: 357.082	Negative charged surface: 204.569	Volume: 313.5
Hydrophobic surface: 407.895	Hydrophilic surface: 153.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03211392
PUBCHEM-ZINC05139394