MMsINC Database Search


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MMsINC code: MMs02023399

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(N(C(=O)C(=O)c2c3c([nH]c2)cccc3)CC)cc1

InChI:

InChI=1/C19H18N2O3/c1-3-21(13-8-10-14(24-2)11-9-13)19(23)18(22)16-12-20-17-7-5-4-6-15(16)17/h4-12,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.388 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.24772	SlogP: 3.4123	Reactive groups: 0

Topological Properties
Globularity: 0.0142126	Sterimol/B1: 2.08899	Sterimol/B2: 2.54855	Sterimol/B3: 3.44073
Sterimol/B4: 7.35127	Sterimol/L: 18.9688

Surface and Volume Properties
Accessible surface: 558.568	Positive charged surface: 352.034	Negative charged surface: 201.34	Volume: 309
Hydrophobic surface: 455.217	Hydrophilic surface: 103.351

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: no related molecules available.