MMsINC Database Search


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MMsINC code: MMs00652743

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CCn1c2c(nc1-c1ccc(OC)cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C23H22N2O2/c1-17-7-3-6-10-22(17)27-16-15-25-21-9-5-4-8-20(21)24-23(25)18-11-13-19(26-2)14-12-18/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.08 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.43982	SlogP: 5.36572	Reactive groups: 0

Topological Properties
Globularity: 0.124558	Sterimol/B1: 2.05921	Sterimol/B2: 5.69378	Sterimol/B3: 6.64342
Sterimol/B4: 9.26341	Sterimol/L: 14.9513

Surface and Volume Properties
Accessible surface: 646.767	Positive charged surface: 403.942	Negative charged surface: 242.825	Volume: 360
Hydrophobic surface: 615.786	Hydrophilic surface: 30.981

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.