MMsINC Database Search


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MMsINC code: MMs01616396

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-2-22-17-10-6-5-9-16(17)20-18(21)11-13-12-19-15-8-4-3-7-14(13)15/h3-10,12,19H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1483 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.08383	SlogP: 3.74777	Reactive groups: 0

Topological Properties
Globularity: 0.103701	Sterimol/B1: 2.15154	Sterimol/B2: 3.79681	Sterimol/B3: 4.46643
Sterimol/B4: 8.14604	Sterimol/L: 15.7672

Surface and Volume Properties
Accessible surface: 577.999	Positive charged surface: 366.007	Negative charged surface: 208.74	Volume: 293.125
Hydrophobic surface: 471.78	Hydrophilic surface: 106.219

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.