MMsINC Database Search


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MMsINC code: MMs00904450

Type: Ionized
Formula: C₁₈H₂₅ClN₃O₃+

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C18H24ClN3O3/c19-15-4-2-1-3-14(15)13-22-16(5-6-17(22)23)18(24)20-7-8-21-9-11-25-12-10-21/h1-4,16H,5-13H2,(H,20,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9817 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -2.72939	SlogP: 0.1287	Reactive groups: 0

Topological Properties
Globularity: 0.059895	Sterimol/B1: 3.60834	Sterimol/B2: 3.69277	Sterimol/B3: 3.96318
Sterimol/B4: 7.23781	Sterimol/L: 17.5233

Surface and Volume Properties
Accessible surface: 617.746	Positive charged surface: 436.999	Negative charged surface: 180.747	Volume: 350
Hydrophobic surface: 503.014	Hydrophilic surface: 114.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00904449
CHEMDIV-ZINC03026095