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MMsINC code: MMs01672110

Type: Neutral
Formula: C₂₀H₂₇N₃O₄

SMILES:

o1c2c(nc1C1CCN(CC1)CC(=O)NCCCC(OCC)=O)cccc2

InChI:

InChI=1/C20H27N3O4/c1-2-26-19(25)8-5-11-21-18(24)14-23-12-9-15(10-13-23)20-22-16-6-3-4-7-17(16)27-20/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7634 kcal/mol

Physical Properties
Molecular Weight: 373.453 g/mol	logS: -3.19821	SlogP: 2.4667	Reactive groups: 1

Topological Properties
Globularity: 0.0197839	Sterimol/B1: 2.89929	Sterimol/B2: 3.11303	Sterimol/B3: 3.52907
Sterimol/B4: 5.94642	Sterimol/L: 25.193

Surface and Volume Properties
Accessible surface: 707.639	Positive charged surface: 513.803	Negative charged surface: 193.835	Volume: 364.375
Hydrophobic surface: 568.542	Hydrophilic surface: 139.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01672111
ENAMINE-ZINC06552277