MMsINC Database Search


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MMsINC code: MMs00350370

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

o1c2cc(NC(=O)COc3ccc(cc3)C(C)C)ccc2c2c1cccc2

InChI:

InChI=1/C23H21NO3/c1-15(2)16-7-10-18(11-8-16)26-14-23(25)24-17-9-12-20-19-5-3-4-6-21(19)27-22(20)13-17/h3-13,15H,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.821 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -8.22806	SlogP: 5.7269	Reactive groups: 0

Topological Properties
Globularity: 0.015269	Sterimol/B1: 2.0404	Sterimol/B2: 4.19428	Sterimol/B3: 4.78352
Sterimol/B4: 5.05718	Sterimol/L: 22.0996

Surface and Volume Properties
Accessible surface: 657.086	Positive charged surface: 394.18	Negative charged surface: 250.289	Volume: 356.75
Hydrophobic surface: 550.222	Hydrophilic surface: 106.864

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.