MMsINC Database Search


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MMsINC code: MMs01680378

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1CCC2(NC(=O)N(CCOc3ccc(OC)cc3)C2=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O5/c1-25-14-6-8-15(9-7-14)26-13-11-22-18(23)20(21-19(22)24)10-12-27-17-5-3-2-4-16(17)20/h2-9H,10-13H2,1H3,(H,21,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7706 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.09848	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.102837	Sterimol/B1: 2.84872	Sterimol/B2: 4.85883	Sterimol/B3: 4.88777
Sterimol/B4: 6.61721	Sterimol/L: 16.7854

Surface and Volume Properties
Accessible surface: 599.562	Positive charged surface: 405.192	Negative charged surface: 194.37	Volume: 337.125
Hydrophobic surface: 502.786	Hydrophilic surface: 96.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.