MMsINC Database Search


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MMsINC code: MMs02213324

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2)cc1OCc1ccccc1

InChI:

InChI=1/C22H19NO2/c1-3-7-17(8-4-1)15-24-21-13-19-11-12-23-20(19)14-22(21)25-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1426 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.31134	SlogP: 5.8587	Reactive groups: 0

Topological Properties
Globularity: 0.115364	Sterimol/B1: 2.4908	Sterimol/B2: 3.61765	Sterimol/B3: 3.61855
Sterimol/B4: 12.229	Sterimol/L: 13.0392

Surface and Volume Properties
Accessible surface: 637.773	Positive charged surface: 355.543	Negative charged surface: 276.828	Volume: 329.75
Hydrophobic surface: 569.666	Hydrophilic surface: 68.107

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.