MMsINC Database Search


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MMsINC code: MMs00591371

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(C)C)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H21NO2/c1-16(2)25-21-14-12-20(13-15-21)23-22(24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.989 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.48605	SlogP: 5.3931	Reactive groups: 0

Topological Properties
Globularity: 0.0177147	Sterimol/B1: 1.969	Sterimol/B2: 3.80515	Sterimol/B3: 4.39005
Sterimol/B4: 4.67183	Sterimol/L: 21.5513

Surface and Volume Properties
Accessible surface: 620.786	Positive charged surface: 342.026	Negative charged surface: 268.504	Volume: 339
Hydrophobic surface: 536.271	Hydrophilic surface: 84.515

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.