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MMsINC code: MMs01956940

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O1CCN(CC1)CCN(Cc1c2c(ccc1)cccc2)C(=O)N1CCOCC1

InChI:

InChI=1/C22H29N3O3/c26-22(24-12-16-28-17-13-24)25(9-8-23-10-14-27-15-11-23)18-20-6-3-5-19-4-1-2-7-21(19)20/h1-7H,8-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.204 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -3.51898	SlogP: 2.6926	Reactive groups: 0

Topological Properties
Globularity: 0.19578	Sterimol/B1: 2.55675	Sterimol/B2: 3.40901	Sterimol/B3: 4.67564
Sterimol/B4: 10.9543	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 626.813	Positive charged surface: 476.289	Negative charged surface: 140.87	Volume: 375.5
Hydrophobic surface: 568.821	Hydrophilic surface: 57.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01956941
IBS-ZINC05576903