MMsINC Database Search


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MMsINC code: MMs00977300

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1C)C)CCOC

InChI:

InChI=1/C20H22N2O3/c1-13-7-8-17(14(2)11-13)21-19(23)16-6-4-5-15-12-22(9-10-25-3)20(24)18(15)16/h4-8,11H,9-10,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.15 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.29444	SlogP: 3.42434	Reactive groups: 0

Topological Properties
Globularity: 0.0443554	Sterimol/B1: 2.33373	Sterimol/B2: 3.59827	Sterimol/B3: 3.73056
Sterimol/B4: 8.72649	Sterimol/L: 17.3575

Surface and Volume Properties
Accessible surface: 619.195	Positive charged surface: 438.033	Negative charged surface: 181.162	Volume: 334.5
Hydrophobic surface: 563.98	Hydrophilic surface: 55.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.