MMsINC Database Search


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MMsINC code: MMs01181805

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1c(ccc1C(O)=O)CN1CCn2c(ccc2)C1c1ccccc1OC

InChI:

InChI=1/C20H20N2O4/c1-25-17-7-3-2-5-15(17)19-16-6-4-10-21(16)11-12-22(19)13-14-8-9-18(26-14)20(23)24/h2-10,19H,11-13H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7582 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.35539	SlogP: 4.0214	Reactive groups: 0

Topological Properties
Globularity: 0.133357	Sterimol/B1: 2.32228	Sterimol/B2: 4.2896	Sterimol/B3: 5.99885
Sterimol/B4: 7.08628	Sterimol/L: 15.6204

Surface and Volume Properties
Accessible surface: 591.44	Positive charged surface: 377.967	Negative charged surface: 213.473	Volume: 334
Hydrophobic surface: 451.521	Hydrophilic surface: 139.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.