MMsINC Database Search


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

MMsINC code: MMs01965217

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1ccc(N2C(=Nc3c(cccc3)C2=O)CC2c3c(N(C)C2=O)cccc3)cc1

InChI:

InChI=1/C24H18ClN3O2/c1-27-21-9-5-3-6-17(21)19(23(27)29)14-22-26-20-8-4-2-7-18(20)24(30)28(22)16-12-10-15(25)11-13-16/h2-13,19H,14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.945 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -6.4744	SlogP: 5.1807	Reactive groups: 0

Topological Properties
Globularity: 0.162649	Sterimol/B1: 2.23228	Sterimol/B2: 3.16016	Sterimol/B3: 6.25228
Sterimol/B4: 11.1748	Sterimol/L: 15.8778

Surface and Volume Properties
Accessible surface: 655.911	Positive charged surface: 359.332	Negative charged surface: 296.579	Volume: 381.5
Hydrophobic surface: 597.216	Hydrophilic surface: 58.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.