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MMsINC code: MMs00881356

Type: Tautomer
Formula: C₂₃H₂₅NO₃

SMILES:

OC1=C(C(=O)CCc2ccccc2)C(N(CCCC)C1=O)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-2-3-16-24-21(18-12-8-5-9-13-18)20(22(26)23(24)27)19(25)15-14-17-10-6-4-7-11-17/h4-13,21,26H,2-3,14-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.191 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -4.85019	SlogP: 4.47947	Reactive groups: 1

Topological Properties
Globularity: 0.0987896	Sterimol/B1: 3.13865	Sterimol/B2: 3.88018	Sterimol/B3: 4.2772
Sterimol/B4: 8.02477	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 620.824	Positive charged surface: 396.612	Negative charged surface: 224.212	Volume: 364.875
Hydrophobic surface: 489.98	Hydrophilic surface: 130.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00881355
CHEMDIV-ZINC02492322