MMsINC Database Search


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MMsINC code: MMs00870585

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O2/c1-2-13-24-17-9-7-15(8-10-17)20(23)21-12-11-16-14-22-19-6-4-3-5-18(16)19/h3-10,14,22H,2,11-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9596 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.22964	SlogP: 3.92917	Reactive groups: 0

Topological Properties
Globularity: 0.0509993	Sterimol/B1: 2.18615	Sterimol/B2: 4.57549	Sterimol/B3: 4.81872
Sterimol/B4: 6.71221	Sterimol/L: 20.908

Surface and Volume Properties
Accessible surface: 632.326	Positive charged surface: 396.187	Negative charged surface: 231.019	Volume: 329.875
Hydrophobic surface: 513.847	Hydrophilic surface: 118.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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.