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MMsINC code: MMs02592217

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(CC(C)C)c1ccc(NCC(=O)Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C20H26N2O2/c1-14(2)13-24-18-8-6-17(7-9-18)21-12-20(23)22-19-10-5-15(3)11-16(19)4/h5-11,14,21H,12-13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.311 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.59329	SlogP: 4.38884	Reactive groups: 0

Topological Properties
Globularity: 0.0128746	Sterimol/B1: 2.81599	Sterimol/B2: 3.27824	Sterimol/B3: 3.95847
Sterimol/B4: 5.381	Sterimol/L: 21.5845

Surface and Volume Properties
Accessible surface: 660.721	Positive charged surface: 433.042	Negative charged surface: 227.679	Volume: 342.625
Hydrophobic surface: 560.151	Hydrophilic surface: 100.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.