MMsINC Database Search


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MMsINC code: MMs03303834

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(CCCn1c2c(nc1-c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O/c1-18-12-14-20(15-13-18)26-17-7-16-25-22-11-6-5-10-21(22)24-23(25)19-8-3-2-4-9-19/h2-6,8-15H,7,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1613 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -6.90466	SlogP: 5.74722	Reactive groups: 0

Topological Properties
Globularity: 0.0439494	Sterimol/B1: 3.18502	Sterimol/B2: 4.39113	Sterimol/B3: 6.27791
Sterimol/B4: 7.38685	Sterimol/L: 17.6243

Surface and Volume Properties
Accessible surface: 638.276	Positive charged surface: 371.718	Negative charged surface: 266.558	Volume: 351.75
Hydrophobic surface: 611.617	Hydrophilic surface: 26.659

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.