MMsINC Database Search


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MMsINC code: MMs02961323

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NC(C)(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C20H26N2O2/c1-14-17(15(2)23)13-18(16-9-7-6-8-10-16)22(14)12-11-19(24)21-20(3,4)5/h6-10,13H,11-12H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0685 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.77907	SlogP: 4.23732	Reactive groups: 0

Topological Properties
Globularity: 0.0591315	Sterimol/B1: 2.13575	Sterimol/B2: 2.46692	Sterimol/B3: 4.46337
Sterimol/B4: 10.1454	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 600.133	Positive charged surface: 363.741	Negative charged surface: 236.393	Volume: 342.875
Hydrophobic surface: 477.849	Hydrophilic surface: 122.284

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.