MMsINC Database Search


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MMsINC code: MMs01257716

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O3/c1-23-14-8-9-18(24-2)17(11-14)21-19(22)10-7-13-12-20-16-6-4-3-5-15(13)16/h3-6,8-9,11-12,20H,7,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3371 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.68892	SlogP: 3.75637	Reactive groups: 0

Topological Properties
Globularity: 0.0654533	Sterimol/B1: 2.55462	Sterimol/B2: 3.95617	Sterimol/B3: 4.60711
Sterimol/B4: 9.05633	Sterimol/L: 16.9653

Surface and Volume Properties
Accessible surface: 603.85	Positive charged surface: 426.082	Negative charged surface: 173.571	Volume: 315.625
Hydrophobic surface: 501.112	Hydrophilic surface: 102.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.