MMsINC Database Search


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MMsINC code: MMs03158546

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8026 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.26603	SlogP: 3.68132	Reactive groups: 0

Topological Properties
Globularity: 0.035243	Sterimol/B1: 3.3796	Sterimol/B2: 3.49181	Sterimol/B3: 4.14238
Sterimol/B4: 5.67041	Sterimol/L: 18.6174

Surface and Volume Properties
Accessible surface: 573.45	Positive charged surface: 355.19	Negative charged surface: 212.632	Volume: 293
Hydrophobic surface: 488.676	Hydrophilic surface: 84.774

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.