MMsINC Database Search


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MMsINC code: MMs01445549

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-16(17-8-3-2-4-9-17)23-21(24)15-26-22(25)14-19-12-7-11-18-10-5-6-13-20(18)19/h2-13,16H,14-15H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6865 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.97364	SlogP: 3.89837	Reactive groups: 1

Topological Properties
Globularity: 0.0514829	Sterimol/B1: 2.26113	Sterimol/B2: 3.05266	Sterimol/B3: 4.75654
Sterimol/B4: 7.44747	Sterimol/L: 18.5047

Surface and Volume Properties
Accessible surface: 652.737	Positive charged surface: 374.015	Negative charged surface: 269.793	Volume: 347.375
Hydrophobic surface: 561.477	Hydrophilic surface: 91.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.