MMsINC Database Search


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MMsINC code: MMs02011396

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(C(=O)N(CC)c1cc(C)c(cc1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H24N2O2/c1-6-24(17-12-11-14(2)15(3)13-17)22(26)21(25)20-16(4)23(5)19-10-8-7-9-18(19)20/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.474 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.35258	SlogP: 4.69856	Reactive groups: 0

Topological Properties
Globularity: 0.112459	Sterimol/B1: 2.00933	Sterimol/B2: 2.52044	Sterimol/B3: 5.7919
Sterimol/B4: 9.04796	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 609.448	Positive charged surface: 367.235	Negative charged surface: 237.539	Volume: 356.125
Hydrophobic surface: 541.94	Hydrophilic surface: 67.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.