MMsINC Database Search


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MMsINC code: MMs02699866

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(OCCn2c3c(nc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5951 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.36159	SlogP: 5.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0512612	Sterimol/B1: 3.66853	Sterimol/B2: 3.8961	Sterimol/B3: 3.92993
Sterimol/B4: 5.89379	Sterimol/L: 19.9593

Surface and Volume Properties
Accessible surface: 651.646	Positive charged surface: 390.817	Negative charged surface: 260.829	Volume: 346.625
Hydrophobic surface: 607.892	Hydrophilic surface: 43.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.