MMsINC Database Search


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

MMsINC code: MMs02984483

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H20ClN3O/c1-3-16-17(4-2)24-19-11-14(7-10-18(19)23-16)20(25)22-12-13-5-8-15(21)9-6-13/h5-11H,3-4,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0031 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.36272	SlogP: 4.60434	Reactive groups: 0

Topological Properties
Globularity: 0.0385233	Sterimol/B1: 2.1925	Sterimol/B2: 2.88495	Sterimol/B3: 4.63197
Sterimol/B4: 6.49599	Sterimol/L: 19.2926

Surface and Volume Properties
Accessible surface: 632.03	Positive charged surface: 353.575	Negative charged surface: 278.454	Volume: 340.125
Hydrophobic surface: 512.706	Hydrophilic surface: 119.324

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.