MMsINC Database Search


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MMsINC code: MMs01697875

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(NCCC(=O)N1CCc2c(C1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H22N2O2/c1-15-5-4-8-17(13-15)20(24)21-11-9-19(23)22-12-10-16-6-2-3-7-18(16)14-22/h2-8,13H,9-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2072 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.9052	SlogP: 2.96619	Reactive groups: 0

Topological Properties
Globularity: 0.0259999	Sterimol/B1: 2.55816	Sterimol/B2: 4.16664	Sterimol/B3: 4.31942
Sterimol/B4: 5.45837	Sterimol/L: 19.1772

Surface and Volume Properties
Accessible surface: 611.233	Positive charged surface: 385.979	Negative charged surface: 225.255	Volume: 325
Hydrophobic surface: 536.515	Hydrophilic surface: 74.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.