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MMsINC code: MMs00996694

Type: Neutral
Formula: C₂₁H₂₉N₃O₅

SMILES:

O(C)c1cc(ccc1OC)CC1(CN2CCCCC2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C21H29N3O5/c1-22-18(25)21(19(26)23(2)20(22)27,14-24-10-6-5-7-11-24)13-15-8-9-16(28-3)17(12-15)29-4/h8-9,12H,5-7,10-11,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7608 kcal/mol

Physical Properties
Molecular Weight: 403.479 g/mol	logS: -2.52902	SlogP: 1.76897	Reactive groups: 0

Topological Properties
Globularity: 0.172879	Sterimol/B1: 2.25713	Sterimol/B2: 2.82301	Sterimol/B3: 6.09728
Sterimol/B4: 8.06882	Sterimol/L: 16.2859

Surface and Volume Properties
Accessible surface: 610.393	Positive charged surface: 493.805	Negative charged surface: 116.588	Volume: 384.75
Hydrophobic surface: 543.466	Hydrophilic surface: 66.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs00996695
CHEMDIV-ZINC05557845