MMsINC Database Search


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

MMsINC code: MMs01380445

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1n(nc(C)c1C(=O)NCCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20ClN3O/c1-15-18(19(21)24(23-15)17-12-6-3-7-13-17)20(25)22-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3241 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.075	SlogP: 4.19669	Reactive groups: 0

Topological Properties
Globularity: 0.0464283	Sterimol/B1: 2.19686	Sterimol/B2: 2.84601	Sterimol/B3: 4.89376
Sterimol/B4: 8.50832	Sterimol/L: 19.3302

Surface and Volume Properties
Accessible surface: 645.195	Positive charged surface: 346.042	Negative charged surface: 299.153	Volume: 344.5
Hydrophobic surface: 595.583	Hydrophilic surface: 49.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.