MMsINC Database Search


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MMsINC code: MMs01630623

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(c1cc(ccc1)C(=O)N(Cc1ccccc1OC)C)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-23(16-18-9-6-7-14-21(18)25-2)22(24)17-10-8-13-20(15-17)26-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.671 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.02601	SlogP: 5.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0958775	Sterimol/B1: 2.90703	Sterimol/B2: 3.17963	Sterimol/B3: 5.09552
Sterimol/B4: 7.1214	Sterimol/L: 16.9982

Surface and Volume Properties
Accessible surface: 608.562	Positive charged surface: 395.925	Negative charged surface: 212.637	Volume: 347.375
Hydrophobic surface: 581.891	Hydrophilic surface: 26.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.