MMsINC Database Search


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MMsINC code: MMs00616014

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-19-13-18(14-20(15-19)26-2)22(24)23-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5716 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.16757	SlogP: 4.3187	Reactive groups: 0

Topological Properties
Globularity: 0.124139	Sterimol/B1: 2.87603	Sterimol/B2: 4.20253	Sterimol/B3: 5.87611
Sterimol/B4: 7.02647	Sterimol/L: 15.4885

Surface and Volume Properties
Accessible surface: 626.754	Positive charged surface: 399.641	Negative charged surface: 227.113	Volume: 346.875
Hydrophobic surface: 577.309	Hydrophilic surface: 49.445

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.