MMsINC Database Search


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

MMsINC code: MMs00920042

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₃+

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H20ClN3O3/c18-14-4-1-3-13(11-14)16-12-15(20-24-16)17(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12H,2,5-10H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.331 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.8265	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0384657	Sterimol/B1: 2.26253	Sterimol/B2: 4.3508	Sterimol/B3: 4.90996
Sterimol/B4: 4.93529	Sterimol/L: 20.3577

Surface and Volume Properties
Accessible surface: 624.792	Positive charged surface: 401.302	Negative charged surface: 223.49	Volume: 328
Hydrophobic surface: 505.982	Hydrophilic surface: 118.81

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:

MMs00920041
CHEMDIV-ZINC03908230