MMsINC Database Search


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MMsINC code: MMs02991639

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1c2c(ccc1)c(NC(=O)Nc1cc(ccc1)C(=O)C)ccc2

InChI:

InChI=1/C19H16N2O3/c1-12(22)13-5-2-6-14(11-13)20-19(24)21-17-9-3-8-16-15(17)7-4-10-18(16)23/h2-11,23H,1H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8996 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.08025	SlogP: 4.392	Reactive groups: 0

Topological Properties
Globularity: 0.0465565	Sterimol/B1: 2.3642	Sterimol/B2: 2.65839	Sterimol/B3: 4.36166
Sterimol/B4: 6.34004	Sterimol/L: 16.5788

Surface and Volume Properties
Accessible surface: 567.134	Positive charged surface: 313.422	Negative charged surface: 243.763	Volume: 301.375
Hydrophobic surface: 430.95	Hydrophilic surface: 136.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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.