MMsINC Database Search


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MMsINC code: MMs01938431

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8374 kcal/mol

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

Topological Properties
Globularity: 0.0352959	Sterimol/B1: 2.28368	Sterimol/B2: 2.69638	Sterimol/B3: 4.74194
Sterimol/B4: 6.56406	Sterimol/L: 17.4643

Surface and Volume Properties
Accessible surface: 565.233	Positive charged surface: 335.691	Negative charged surface: 223.683	Volume: 290.75
Hydrophobic surface: 476.228	Hydrophilic surface: 89.005

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.