MMsINC Database Search


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

MMsINC code: MMs01607227

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C18H22ClN3O3/c19-14-6-4-13(5-7-14)8-11-20-15(23)12-22-16(24)18(21-17(22)25)9-2-1-3-10-18/h4-7H,1-3,8-12H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3458 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -4.24186	SlogP: 2.25337	Reactive groups: 0

Topological Properties
Globularity: 0.0514145	Sterimol/B1: 2.88249	Sterimol/B2: 4.18466	Sterimol/B3: 4.79716
Sterimol/B4: 4.92151	Sterimol/L: 19.5335

Surface and Volume Properties
Accessible surface: 621.525	Positive charged surface: 371.295	Negative charged surface: 250.23	Volume: 335
Hydrophobic surface: 492.723	Hydrophilic surface: 128.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.