MMsINC Database Search


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

MMsINC code: MMs01122949

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCN(CC1)C(=O)C(C)(C)C

InChI:

InChI=1/C18H22ClN3O2/c1-18(2,3)17(23)22-9-7-12(8-10-22)16-20-15(21-24-16)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.116 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.05924	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0598248	Sterimol/B1: 3.04588	Sterimol/B2: 3.25536	Sterimol/B3: 4.19383
Sterimol/B4: 4.9799	Sterimol/L: 18.4171

Surface and Volume Properties
Accessible surface: 591.954	Positive charged surface: 335.456	Negative charged surface: 256.498	Volume: 326.875
Hydrophobic surface: 473.865	Hydrophilic surface: 118.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.