MMsINC Database Search


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MMsINC code: MMs01523464

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-23-18-9-5-2-6-15(18)13-21-19(22)11-10-14-12-20-17-8-4-3-7-16(14)17/h2-9,12,20H,10-11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7765 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.58258	SlogP: 3.69187	Reactive groups: 0

Topological Properties
Globularity: 0.063749	Sterimol/B1: 2.4698	Sterimol/B2: 2.67982	Sterimol/B3: 4.87561
Sterimol/B4: 7.43709	Sterimol/L: 16.8916

Surface and Volume Properties
Accessible surface: 606.379	Positive charged surface: 400.34	Negative charged surface: 200.916	Volume: 313.25
Hydrophobic surface: 505.882	Hydrophilic surface: 100.497

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.