MMsINC Database Search


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MMsINC code: MMs01969042

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H18N2O2/c1-11-12(2)19-15-9-8-13(10-14(11)15)18(21)20-16-6-4-5-7-17(16)22-3/h4-10,19H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8935 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.16901	SlogP: 4.04564	Reactive groups: 0

Topological Properties
Globularity: 0.0205431	Sterimol/B1: 2.54418	Sterimol/B2: 2.9585	Sterimol/B3: 3.38773
Sterimol/B4: 6.84703	Sterimol/L: 16.709

Surface and Volume Properties
Accessible surface: 556.109	Positive charged surface: 354.49	Negative charged surface: 196.095	Volume: 292.875
Hydrophobic surface: 485.971	Hydrophilic surface: 70.138

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.