MMsINC Database Search


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MMsINC code: MMs01082979

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)NCc1ccccc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9868 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.16757	SlogP: 4.737	Reactive groups: 0

Topological Properties
Globularity: 0.0407661	Sterimol/B1: 3.09251	Sterimol/B2: 3.68513	Sterimol/B3: 4.9124
Sterimol/B4: 6.03056	Sterimol/L: 21.456

Surface and Volume Properties
Accessible surface: 671.487	Positive charged surface: 409.819	Negative charged surface: 261.668	Volume: 348.125
Hydrophobic surface: 603.771	Hydrophilic surface: 67.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.