MMsINC Database Search


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MMsINC code: MMs00071569

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

InChI=1/C19H18N2O3/c1-12-19(13(2)22)16-10-15(24-11-18(20)23)8-9-17(16)21(12)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.39 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.34725	SlogP: 3.00562	Reactive groups: 0

Topological Properties
Globularity: 0.0527533	Sterimol/B1: 3.05334	Sterimol/B2: 3.93978	Sterimol/B3: 5.04422
Sterimol/B4: 7.28556	Sterimol/L: 15.7758

Surface and Volume Properties
Accessible surface: 582.013	Positive charged surface: 333.151	Negative charged surface: 243.867	Volume: 310.875
Hydrophobic surface: 421.663	Hydrophilic surface: 160.35

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.