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MMsINC code: MMs00517075

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(cc1)CN1CCCC1

InChI:

InChI=1/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.336 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.92984	SlogP: 3.8269	Reactive groups: 0

Topological Properties
Globularity: 0.036068	Sterimol/B1: 2.23578	Sterimol/B2: 3.81734	Sterimol/B3: 3.93242
Sterimol/B4: 9.47104	Sterimol/L: 20.5667

Surface and Volume Properties
Accessible surface: 683.555	Positive charged surface: 543.9	Negative charged surface: 139.655	Volume: 365.125
Hydrophobic surface: 619.256	Hydrophilic surface: 64.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00517076
CHEMBLOCK-ZINC01156236