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MMsINC code: MMs01870121

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C21H22N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,11H2,1-3H3/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.328 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.0289	SlogP: 3.05727	Reactive groups: 0

Topological Properties
Globularity: 0.199871	Sterimol/B1: 2.08258	Sterimol/B2: 5.51782	Sterimol/B3: 7.45394
Sterimol/B4: 8.64897	Sterimol/L: 15.2311

Surface and Volume Properties
Accessible surface: 638.73	Positive charged surface: 464.022	Negative charged surface: 169.28	Volume: 348.875
Hydrophobic surface: 559.616	Hydrophilic surface: 79.114

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

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

MMs01870122
IBS-ZINC02756224