MMsINC Database Search


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MMsINC code: MMs03677692

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

OC(Cc1[nH]c2c(c1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO/c24-22(18-10-3-1-4-11-18,19-12-5-2-6-13-19)16-20-15-17-9-7-8-14-21(17)23-20/h1-15,23-24H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.72 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.19599	SlogP: 4.95797	Reactive groups: 0

Topological Properties
Globularity: 0.14217	Sterimol/B1: 3.29483	Sterimol/B2: 3.3555	Sterimol/B3: 4.7996
Sterimol/B4: 7.06207	Sterimol/L: 15.8574

Surface and Volume Properties
Accessible surface: 550.27	Positive charged surface: 316.249	Negative charged surface: 229.311	Volume: 321
Hydrophobic surface: 522.743	Hydrophilic surface: 27.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.