MMsINC Database Search


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MMsINC code: MMs01938430

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-12(13-6-4-3-5-7-13)19-18(21)17-10-14-8-9-15(22-2)11-16(14)20-17/h3-12,20H,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6787 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.11932	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.0353556	Sterimol/B1: 2.28346	Sterimol/B2: 2.69736	Sterimol/B3: 4.74509
Sterimol/B4: 6.5629	Sterimol/L: 17.4625

Surface and Volume Properties
Accessible surface: 566.268	Positive charged surface: 338.031	Negative charged surface: 222.658	Volume: 290.75
Hydrophobic surface: 476.347	Hydrophilic surface: 89.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.