MMsINC Database Search


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MMsINC code: MMs01088186

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7364 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.84031	SlogP: 4.13787	Reactive groups: 0

Topological Properties
Globularity: 0.0621708	Sterimol/B1: 3.49071	Sterimol/B2: 3.59675	Sterimol/B3: 4.29405
Sterimol/B4: 5.39843	Sterimol/L: 19.0952

Surface and Volume Properties
Accessible surface: 594.496	Positive charged surface: 396.976	Negative charged surface: 193.497	Volume: 309.5
Hydrophobic surface: 495.426	Hydrophilic surface: 99.07

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.