MMsINC Database Search


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MMsINC code: MMs00137829

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(C(=O)NN(C(=O)c1ccccc1)c1cc(ccc1)C)(C)C

InChI:

InChI=1/C18H20N2O3/c1-13-8-7-11-15(12-13)20(19-17(22)18(2,3)23)16(21)14-9-5-4-6-10-14/h4-12,23H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.224 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.45917	SlogP: 2.44392	Reactive groups: 0

Topological Properties
Globularity: 0.0907554	Sterimol/B1: 2.47658	Sterimol/B2: 4.51315	Sterimol/B3: 4.87492
Sterimol/B4: 6.7191	Sterimol/L: 14.1042

Surface and Volume Properties
Accessible surface: 531.96	Positive charged surface: 302.011	Negative charged surface: 229.948	Volume: 304.875
Hydrophobic surface: 410.298	Hydrophilic surface: 121.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.