MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01292902

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₂+

SMILES:

Clc1nc2c(cc1C(=O)NCCC[NH+]1CCOCC1)cccc2

InChI:

InChI=1/C17H20ClN3O2/c18-16-14(12-13-4-1-2-5-15(13)20-16)17(22)19-6-3-7-21-8-10-23-11-9-21/h1-2,4-5,12H,3,6-11H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3178 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -3.53185	SlogP: 0.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0569272	Sterimol/B1: 2.43748	Sterimol/B2: 3.04137	Sterimol/B3: 4.77125
Sterimol/B4: 7.60574	Sterimol/L: 18.4964

Surface and Volume Properties
Accessible surface: 598.28	Positive charged surface: 395.964	Negative charged surface: 197.039	Volume: 318.25
Hydrophobic surface: 491.849	Hydrophilic surface: 106.431

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

search links for this molecule:

Parent related molecule:

MMs01292901
ENAMINE-ZINC03166796