MMsINC Database Search


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

MMsINC code: MMs01066084

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1cccc(NC(=O)N2CCC(=CC2)c2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C21H20ClN3O/c1-14-18(22)6-4-8-19(14)24-21(26)25-11-9-15(10-12-25)17-13-23-20-7-3-2-5-16(17)20/h2-9,13,23H,10-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4185 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -4.82093	SlogP: 5.45092	Reactive groups: 0

Topological Properties
Globularity: 0.0970988	Sterimol/B1: 1.969	Sterimol/B2: 5.07088	Sterimol/B3: 5.11023
Sterimol/B4: 6.7044	Sterimol/L: 18.2826

Surface and Volume Properties
Accessible surface: 625.548	Positive charged surface: 356.726	Negative charged surface: 264.963	Volume: 348.875
Hydrophobic surface: 538.674	Hydrophilic surface: 86.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.