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MMsINC code: MMs00870669

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1c(OC)c2C=3C(=CC(=O)C(NC)=CC=3)C(NC)CCc2cc1OC

InChI:

InChI=1/C21H26N2O4/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23-2)17(24)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.351 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.51148	SlogP: 2.24237	Reactive groups: 1

Topological Properties
Globularity: 0.198549	Sterimol/B1: 3.01321	Sterimol/B2: 3.09926	Sterimol/B3: 5.58541
Sterimol/B4: 8.17904	Sterimol/L: 15.9312

Surface and Volume Properties
Accessible surface: 612.105	Positive charged surface: 523.477	Negative charged surface: 88.6283	Volume: 360.625
Hydrophobic surface: 522.891	Hydrophilic surface: 89.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00870670
CHEMDIV-ZINC02099557