MMsINC Database Search


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

MMsINC code: MMs00904274

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOC)ccc1

InChI:

InChI=1/C18H18ClN3O2/c1-24-9-3-8-20-18(23)13-6-7-17-16(10-13)21-12-22(17)15-5-2-4-14(19)11-15/h2,4-7,10-12H,3,8-9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9547 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.74728	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0195495	Sterimol/B1: 2.98542	Sterimol/B2: 3.97684	Sterimol/B3: 4.27957
Sterimol/B4: 6.34683	Sterimol/L: 19.3285

Surface and Volume Properties
Accessible surface: 614.73	Positive charged surface: 376.247	Negative charged surface: 238.483	Volume: 323.125
Hydrophobic surface: 534.583	Hydrophilic surface: 80.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.