MMsINC Database Search


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MMsINC code: MMs00139210

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(C)c1c2c(n(c1)CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C19H18N2O2/c1-14(22)17-12-21(18-10-6-5-9-16(17)18)13-19(23)20-11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5281 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.82153	SlogP: 3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0316885	Sterimol/B1: 1.98337	Sterimol/B2: 3.04563	Sterimol/B3: 3.36348
Sterimol/B4: 9.03836	Sterimol/L: 17.0183

Surface and Volume Properties
Accessible surface: 579.027	Positive charged surface: 335.225	Negative charged surface: 237.936	Volume: 306.75
Hydrophobic surface: 489.42	Hydrophilic surface: 89.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.