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MMsINC code: MMs00269482

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)NCCCN1CCCCC1)cccc2

InChI:

InChI=1/C20H27N3O3/c1-2-23-16-10-5-4-9-15(16)18(24)17(20(23)26)19(25)21-11-8-14-22-12-6-3-7-13-22/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6281 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.14646	SlogP: 2.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0581871	Sterimol/B1: 2.35019	Sterimol/B2: 3.97211	Sterimol/B3: 4.57803
Sterimol/B4: 7.9362	Sterimol/L: 18.82

Surface and Volume Properties
Accessible surface: 651.433	Positive charged surface: 466.371	Negative charged surface: 185.062	Volume: 353.375
Hydrophobic surface: 526.261	Hydrophilic surface: 125.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00269483
ASINEX-ZINC02340651