MMsINC Database Search


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MMsINC code: MMs01520502

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)11-10-13-12-19-15-7-3-2-6-14(13)15/h2-9,12,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1214 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.63854	SlogP: 3.74777	Reactive groups: 0

Topological Properties
Globularity: 0.0737525	Sterimol/B1: 2.48822	Sterimol/B2: 2.78534	Sterimol/B3: 5.13391
Sterimol/B4: 7.01672	Sterimol/L: 16.5493

Surface and Volume Properties
Accessible surface: 566.421	Positive charged surface: 371.238	Negative charged surface: 190.605	Volume: 293.125
Hydrophobic surface: 477.032	Hydrophilic surface: 89.389

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.