MMsINC Database Search


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MMsINC code: MMs02947429

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(c1cc(OCCCn2c3c(nc2)cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-2-8-18(9-3-1)26-20-11-6-10-19(16-20)25-15-7-14-24-17-23-21-12-4-5-13-22(21)24/h1-6,8-13,16-17H,7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7526 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.52779	SlogP: 5.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0460004	Sterimol/B1: 2.39796	Sterimol/B2: 3.45992	Sterimol/B3: 3.80985
Sterimol/B4: 7.3665	Sterimol/L: 19.2015

Surface and Volume Properties
Accessible surface: 648.242	Positive charged surface: 396.348	Negative charged surface: 251.894	Volume: 346.125
Hydrophobic surface: 613.111	Hydrophilic surface: 35.131

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.