MMsINC Database Search


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

MMsINC code: MMs03115048

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC(C)c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H20ClN3O/c1-17(18-8-4-2-5-9-18)26-24(29)23-16-22(19-10-6-3-7-11-19)27-28(23)21-14-12-20(25)13-15-21/h2-17H,1H3,(H,26,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8841 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -7.06242	SlogP: 5.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0631594	Sterimol/B1: 2.1055	Sterimol/B2: 5.32907	Sterimol/B3: 7.85898
Sterimol/B4: 8.15324	Sterimol/L: 16.4585

Surface and Volume Properties
Accessible surface: 689.766	Positive charged surface: 336.559	Negative charged surface: 353.208	Volume: 387.5
Hydrophobic surface: 629.855	Hydrophilic surface: 59.911

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.