MMsINC Database Search


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

MMsINC code: MMs01070189

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cc(C)c(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C24H23ClN4O/c1-5-17-6-9-19(10-7-17)29-23-22(16(4)28-29)20(13-15(3)26-23)24(30)27-21-11-8-18(25)12-14(21)2/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)=125.473 kcal/mol

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

Topological Properties
Globularity: 0.046371	Sterimol/B1: 3.24111	Sterimol/B2: 4.20211	Sterimol/B3: 4.79179
Sterimol/B4: 6.79214	Sterimol/L: 21.9732

Surface and Volume Properties
Accessible surface: 713.795	Positive charged surface: 397.115	Negative charged surface: 310.861	Volume: 399.75
Hydrophobic surface: 662.032	Hydrophilic surface: 51.763

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.