MMsINC Database Search


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

MMsINC code: MMs02885952

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H22ClN3O3/c1-13(22)20-16(12-14-2-4-15(18)5-3-14)17(23)19-6-7-21-8-10-24-11-9-21/h2-5,12H,6-11H2,1H3,(H,19,23)(H,20,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.091 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.20597	SlogP: 1.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0913695	Sterimol/B1: 2.23663	Sterimol/B2: 3.35533	Sterimol/B3: 3.97541
Sterimol/B4: 12.2555	Sterimol/L: 13.774

Surface and Volume Properties
Accessible surface: 611.547	Positive charged surface: 403.129	Negative charged surface: 208.418	Volume: 327.875
Hydrophobic surface: 524.146	Hydrophilic surface: 87.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02885953
PUBCHEM-ZINC02380160