MMsINC Database Search


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

MMsINC code: MMs01178581

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCCC2)C2CC2)ccc1

InChI:

InChI=1/C20H24ClN3O3/c21-15-6-3-7-17(10-15)24-13-22(11-19(24)26)18(25)12-23(16-8-9-16)20(27)14-4-1-2-5-14/h3,6-7,10,14,16H,1-2,4-5,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6573 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -4.09445	SlogP: 2.6539	Reactive groups: 0

Topological Properties
Globularity: 0.062477	Sterimol/B1: 3.37351	Sterimol/B2: 4.38829	Sterimol/B3: 4.9574
Sterimol/B4: 5.26673	Sterimol/L: 19.1444

Surface and Volume Properties
Accessible surface: 650.719	Positive charged surface: 386.524	Negative charged surface: 264.195	Volume: 368
Hydrophobic surface: 520.795	Hydrophilic surface: 129.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.