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MMsINC code: MMs01453598

Type: Neutral
Formula: C₁₈H₂₅ClN₃O₃+

SMILES:

Clc1ccc(OCC[NH+](CN2C(=O)C3(NC2=O)CCCCC3)C)cc1

InChI:

InChI=1/C18H24ClN3O3/c1-21(11-12-25-15-7-5-14(19)6-8-15)13-22-16(23)18(20-17(22)24)9-3-2-4-10-18/h5-8H,2-4,9-13H2,1H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.29483 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -3.66364	SlogP: 1.4457	Reactive groups: 0

Topological Properties
Globularity: 0.121125	Sterimol/B1: 2.39877	Sterimol/B2: 2.50129	Sterimol/B3: 5.48767
Sterimol/B4: 10.9583	Sterimol/L: 14.0357

Surface and Volume Properties
Accessible surface: 597.794	Positive charged surface: 403.427	Negative charged surface: 194.367	Volume: 347
Hydrophobic surface: 499.114	Hydrophilic surface: 98.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01453599
ENAMINE-ZINC03455263