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MMsINC code: MMs01691646

Type: Neutral
Formula: C₂₂H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)Cc1cn(nc1-c1cc2OCCOc2cc1)-c1ccccc1

InChI:

InChI=1/C22H23N3O3/c1-2-4-19(5-3-1)25-16-18(15-24-8-10-26-11-9-24)22(23-25)17-6-7-20-21(14-17)28-13-12-27-20/h1-7,14,16H,8-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.266 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -4.32211	SlogP: 1.992	Reactive groups: 0

Topological Properties
Globularity: 0.12107	Sterimol/B1: 4.06782	Sterimol/B2: 4.7252	Sterimol/B3: 4.92803
Sterimol/B4: 7.20275	Sterimol/L: 16.5391

Surface and Volume Properties
Accessible surface: 640.873	Positive charged surface: 457.467	Negative charged surface: 183.407	Volume: 368.875
Hydrophobic surface: 565.459	Hydrophilic surface: 75.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01691647
ENAMINE-ZINC06650830