MMsINC Database Search


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MMsINC code: MMs02656240

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)C(C)C

InChI:

InChI=1/C18H20N2O3/c1-13(2)20(12-14-4-3-7-19-11-14)18(21)15-5-6-16-17(10-15)23-9-8-22-16/h3-7,10-11,13H,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=266.218 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.8388	SlogP: 3.17	Reactive groups: 0

Topological Properties
Globularity: 0.151994	Sterimol/B1: 2.17784	Sterimol/B2: 3.96255	Sterimol/B3: 4.11068
Sterimol/B4: 8.70782	Sterimol/L: 13.603

Surface and Volume Properties
Accessible surface: 524.322	Positive charged surface: 376.946	Negative charged surface: 147.376	Volume: 297.625
Hydrophobic surface: 420.793	Hydrophilic surface: 103.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.