MMsINC Database Search


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MMsINC code: MMs00122204

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccccc1O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-2-11-21-14-9-5-3-7-12(14)17(23)16(19(21)25)18(24)20-13-8-4-6-10-15(13)22/h3-10,22-23H,2,11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9118 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.95633	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0242116	Sterimol/B1: 2.27088	Sterimol/B2: 2.50717	Sterimol/B3: 2.9929
Sterimol/B4: 9.03834	Sterimol/L: 16.2183

Surface and Volume Properties
Accessible surface: 569.474	Positive charged surface: 343.613	Negative charged surface: 225.861	Volume: 316.5
Hydrophobic surface: 423.603	Hydrophilic surface: 145.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.