MMsINC Database Search


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

MMsINC code: MMs00429004

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1ccc(cc1)CNC(=O)CN1c2c(cccc2)C(=O)N(CCCOC)C1=O

InChI:

InChI=1/C21H22ClN3O4/c1-29-12-4-11-24-20(27)17-5-2-3-6-18(17)25(21(24)28)14-19(26)23-13-15-7-9-16(22)10-8-15/h2-3,5-10H,4,11-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9037 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -4.74509	SlogP: 3.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0323925	Sterimol/B1: 2.41298	Sterimol/B2: 2.43017	Sterimol/B3: 3.97433
Sterimol/B4: 10.7671	Sterimol/L: 20.7041

Surface and Volume Properties
Accessible surface: 701.139	Positive charged surface: 430.184	Negative charged surface: 270.955	Volume: 380.625
Hydrophobic surface: 589.798	Hydrophilic surface: 111.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.