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MMsINC code: MMs00280025

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

O1CCN(CC1)CC(=O)Nc1c2c(nc(CCCC)c1CCC)cccc2

InChI:

InChI=1/C22H31N3O2/c1-3-5-10-19-17(8-4-2)22(18-9-6-7-11-20(18)23-19)24-21(26)16-25-12-14-27-15-13-25/h6-7,9,11H,3-5,8,10,12-16H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.24 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -5.10139	SlogP: 3.80054	Reactive groups: 0

Topological Properties
Globularity: 0.0890045	Sterimol/B1: 2.38186	Sterimol/B2: 2.67142	Sterimol/B3: 5.08705
Sterimol/B4: 10.4693	Sterimol/L: 16.4209

Surface and Volume Properties
Accessible surface: 660.643	Positive charged surface: 490.609	Negative charged surface: 164.82	Volume: 378.25
Hydrophobic surface: 572.337	Hydrophilic surface: 88.306

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

MMs00280026
ASINEX-ZINC02878893