MMsINC Database Search


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MMsINC code: MMs02709031

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=Cc1c2c(n(CC(=O)NCc3ccccc3)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3568 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.82876	SlogP: 3.61142	Reactive groups: 1

Topological Properties
Globularity: 0.0354997	Sterimol/B1: 2.19168	Sterimol/B2: 2.74813	Sterimol/B3: 3.61857
Sterimol/B4: 8.41405	Sterimol/L: 16.8685

Surface and Volume Properties
Accessible surface: 572.894	Positive charged surface: 331.953	Negative charged surface: 235.378	Volume: 305.875
Hydrophobic surface: 473.021	Hydrophilic surface: 99.873

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.