MMsINC Database Search


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MMsINC code: MMs02663636

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O=C(c1ccc(NC(=O)C(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-3-14(4-2)19(22)20-17-12-10-16(11-13-17)18(21)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6494 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.10112	SlogP: 4.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0281734	Sterimol/B1: 2.56944	Sterimol/B2: 2.866	Sterimol/B3: 3.43983
Sterimol/B4: 6.6618	Sterimol/L: 17.2219

Surface and Volume Properties
Accessible surface: 571.754	Positive charged surface: 342.004	Negative charged surface: 229.749	Volume: 306.625
Hydrophobic surface: 461.87	Hydrophilic surface: 109.884

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.