MMsINC Database Search


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MMsINC code: MMs00427937

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-4-2-5-15(12-13)19-17(21)14-7-9-20(10-8-14)18(22)16-6-3-11-23-16/h2-6,11-12,14H,7-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7752 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.9558	SlogP: 3.07892	Reactive groups: 0

Topological Properties
Globularity: 0.0725329	Sterimol/B1: 2.71472	Sterimol/B2: 4.13818	Sterimol/B3: 5.51672
Sterimol/B4: 5.62198	Sterimol/L: 17.7262

Surface and Volume Properties
Accessible surface: 571.534	Positive charged surface: 359.288	Negative charged surface: 212.246	Volume: 303.25
Hydrophobic surface: 502.533	Hydrophilic surface: 69.001

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.