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MMsINC code: MMs01043798

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

o1c2cc(n(c2cc1)C(CC)C(=O)N(Cc1ccccc1)C(C)C)C(OC)=O

InChI:

InChI=1/C22H26N2O4/c1-5-17(21(25)23(15(2)3)14-16-9-7-6-8-10-16)24-18-11-12-28-20(18)13-19(24)22(26)27-4/h6-13,15,17H,5,14H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.306 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.68877	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 0.376244	Sterimol/B1: 3.07126	Sterimol/B2: 3.67494	Sterimol/B3: 5.85121
Sterimol/B4: 7.79896	Sterimol/L: 12.7504

Surface and Volume Properties
Accessible surface: 552.854	Positive charged surface: 353.725	Negative charged surface: 199.129	Volume: 373.875
Hydrophobic surface: 449.596	Hydrophilic surface: 103.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.