MMsINC Database Search


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

MMsINC code: MMs01070207

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)CC)ccc1C

InChI:

InChI=1/C24H23ClN4O/c1-5-17-7-10-19(11-8-17)29-23-22(16(4)28-29)20(12-15(3)26-23)24(30)27-18-9-6-14(2)21(25)13-18/h6-13H,5H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.186 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -7.84506	SlogP: 5.81383	Reactive groups: 0

Topological Properties
Globularity: 0.0301291	Sterimol/B1: 3.73783	Sterimol/B2: 3.86204	Sterimol/B3: 4.25616
Sterimol/B4: 7.2643	Sterimol/L: 21.9274

Surface and Volume Properties
Accessible surface: 717.426	Positive charged surface: 410.254	Negative charged surface: 300.909	Volume: 402.875
Hydrophobic surface: 658.018	Hydrophilic surface: 59.408

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.