MMsINC Database Search


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MMsINC code: MMs00852778

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c(n(c2)C)cccc3)cc1

InChI:

InChI=1/C19H20N2O2/c1-3-23-16-10-8-15(9-11-16)20-19(22)12-14-13-21(2)18-7-5-4-6-17(14)18/h4-11,13H,3,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1587 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.97784	SlogP: 4.11737	Reactive groups: 0

Topological Properties
Globularity: 0.0819346	Sterimol/B1: 2.50773	Sterimol/B2: 4.65098	Sterimol/B3: 5.33335
Sterimol/B4: 5.52048	Sterimol/L: 17.9722

Surface and Volume Properties
Accessible surface: 601.142	Positive charged surface: 401.825	Negative charged surface: 195.862	Volume: 312.5
Hydrophobic surface: 520.262	Hydrophilic surface: 80.88

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.