MMsINC Database Search


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

MMsINC code: MMs01160218

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NC(C)c2ccccc2)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C23H21ClN4O/c1-16(17-8-4-3-5-9-17)25-23(29)22-15-20(21-12-7-13-27(21)2)26-28(22)19-11-6-10-18(24)14-19/h3-16H,1-2H3,(H,25,29)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3721 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.36845	SlogP: 5.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0823136	Sterimol/B1: 2.05083	Sterimol/B2: 5.42616	Sterimol/B3: 6.50723
Sterimol/B4: 8.4217	Sterimol/L: 15.46

Surface and Volume Properties
Accessible surface: 692.97	Positive charged surface: 355.745	Negative charged surface: 337.225	Volume: 386
Hydrophobic surface: 606.43	Hydrophilic surface: 86.54

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.