MMsINC Database Search


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

MMsINC code: MMs00189924

Type: Neutral
Formula: C₂₄H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CNc1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H22ClN3O2/c1-2-30-24(29)18-9-13-20(14-10-18)26-15-23-27-21-5-3-4-6-22(21)28(23)16-17-7-11-19(25)12-8-17/h3-14,26H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2304 kcal/mol

Physical Properties
Molecular Weight: 419.912 g/mol	logS: -6.3059	SlogP: 6.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0568868	Sterimol/B1: 2.86152	Sterimol/B2: 4.07376	Sterimol/B3: 4.90465
Sterimol/B4: 8.49226	Sterimol/L: 20.1512

Surface and Volume Properties
Accessible surface: 694.52	Positive charged surface: 382.874	Negative charged surface: 311.645	Volume: 400.375
Hydrophobic surface: 583.402	Hydrophilic surface: 111.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.