MMsINC Database Search


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MMsINC code: MMs00523489

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C20H22N2O4/c1-13(23)15-8-9-19(20(10-15)25-3)26-12-16(24)11-22-14(2)21-17-6-4-5-7-18(17)22/h4-10,16,24H,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7351 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.69571	SlogP: 3.26222	Reactive groups: 0

Topological Properties
Globularity: 0.11009	Sterimol/B1: 2.19742	Sterimol/B2: 2.26888	Sterimol/B3: 7.07345
Sterimol/B4: 7.49395	Sterimol/L: 18.5705

Surface and Volume Properties
Accessible surface: 640.516	Positive charged surface: 409.894	Negative charged surface: 230.621	Volume: 345
Hydrophobic surface: 529.43	Hydrophilic surface: 111.086

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.