MMsINC Database Search


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MMsINC code: MMs02667641

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Cc2n(c3c(c2)cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7025 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.80355	SlogP: 3.72727	Reactive groups: 0

Topological Properties
Globularity: 0.0783439	Sterimol/B1: 2.39172	Sterimol/B2: 2.43798	Sterimol/B3: 5.22036
Sterimol/B4: 6.28654	Sterimol/L: 17.7688

Surface and Volume Properties
Accessible surface: 560.22	Positive charged surface: 377.329	Negative charged surface: 177.33	Volume: 295.125
Hydrophobic surface: 511.2	Hydrophilic surface: 49.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.