MMsINC Database Search


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

MMsINC code: MMs00974206

Type: Neutral
Formula: C₂₂H₂₀ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2c(cc(cc2C)C)C)c2c(cccc2)C1=O

InChI:

InChI=1/C22H20ClN3O/c1-13-10-14(2)20(15(3)11-13)25-21-17-6-4-5-7-18(17)22(27)26(21)19-9-8-16(23)12-24-19/h4-12,21,25H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.956 kcal/mol

Physical Properties
Molecular Weight: 377.875 g/mol	logS: -5.42508	SlogP: 5.52686	Reactive groups: 0

Topological Properties
Globularity: 0.0901904	Sterimol/B1: 2.55508	Sterimol/B2: 2.56475	Sterimol/B3: 4.89866
Sterimol/B4: 9.66139	Sterimol/L: 14.7589

Surface and Volume Properties
Accessible surface: 581.531	Positive charged surface: 316.868	Negative charged surface: 264.663	Volume: 353.75
Hydrophobic surface: 517.532	Hydrophilic surface: 63.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.