MMsINC Database Search


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MMsINC code: MMs00498570

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

O=C(c1ccccc1C(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C23H19NO2/c25-22(18-9-2-1-3-10-18)20-12-6-7-13-21(20)23(26)24-15-14-17-8-4-5-11-19(17)16-24/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.076 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -5.4496	SlogP: 4.38247	Reactive groups: 0

Topological Properties
Globularity: 0.326497	Sterimol/B1: 3.06783	Sterimol/B2: 3.22182	Sterimol/B3: 6.01874
Sterimol/B4: 8.83145	Sterimol/L: 13.121

Surface and Volume Properties
Accessible surface: 545.786	Positive charged surface: 322.061	Negative charged surface: 223.725	Volume: 337.125
Hydrophobic surface: 495.536	Hydrophilic surface: 50.25

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.