MMsINC Database Search


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MMsINC code: MMs00904440

Type: Ionized
Formula: C₁₉H₂₇ClN₃O₃+

SMILES:

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

InChI:

InChI=1/C19H26ClN3O3/c20-16-5-2-1-4-15(16)14-23-17(6-7-18(23)24)19(25)21-8-3-9-22-10-12-26-13-11-22/h1-2,4-5,17H,3,6-14H2,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7561 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -2.93116	SlogP: 0.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0628122	Sterimol/B1: 2.54381	Sterimol/B2: 3.43152	Sterimol/B3: 3.79465
Sterimol/B4: 8.34315	Sterimol/L: 18.3034

Surface and Volume Properties
Accessible surface: 654.092	Positive charged surface: 463.097	Negative charged surface: 190.996	Volume: 367.25
Hydrophobic surface: 545.479	Hydrophilic surface: 108.613

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:

MMs00904439
CHEMDIV-ZINC03026084