MMsINC Database Search


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

MMsINC code: MMs01177905

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)C)CCCOC)c1C

InChI:

InChI=1/C21H30ClN3O4/c1-15(2)11-19(26)23(9-6-10-29-4)12-20(27)24-13-21(28)25(14-24)18-8-5-7-17(22)16(18)3/h5,7-8,15H,6,9-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8185 kcal/mol

Physical Properties
Molecular Weight: 423.941 g/mol	logS: -3.94722	SlogP: 2.69232	Reactive groups: 0

Topological Properties
Globularity: 0.059003	Sterimol/B1: 3.1569	Sterimol/B2: 4.16728	Sterimol/B3: 4.72339
Sterimol/B4: 10.0307	Sterimol/L: 18.7734

Surface and Volume Properties
Accessible surface: 737.992	Positive charged surface: 490.213	Negative charged surface: 247.779	Volume: 412
Hydrophobic surface: 600.613	Hydrophilic surface: 137.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.