MMsINC Database Search


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MMsINC code: MMs01523143

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H20N2O2/c1-2-23-16-10-8-15(9-11-16)21-19(22)12-7-14-13-20-18-6-4-3-5-17(14)18/h3-6,8-11,13,20H,2,7,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9913 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.96575	SlogP: 4.13787	Reactive groups: 0

Topological Properties
Globularity: 0.0294844	Sterimol/B1: 2.95047	Sterimol/B2: 3.68371	Sterimol/B3: 4.37961
Sterimol/B4: 4.88378	Sterimol/L: 20.291

Surface and Volume Properties
Accessible surface: 604.734	Positive charged surface: 383.754	Negative charged surface: 216.533	Volume: 309.25
Hydrophobic surface: 485.427	Hydrophilic surface: 119.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.