MMsINC Database Search


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

MMsINC code: MMs01456800

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(C(OCC(=O)NC(CC)CC)=O)c1C

InChI:

InChI=1/C24H25ClN2O3/c1-4-18(5-2)26-21(28)14-30-24(29)22-15(3)23(16-9-8-10-17(25)13-16)27-20-12-7-6-11-19(20)22/h6-13,18H,4-5,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.258 kcal/mol

Physical Properties
Molecular Weight: 424.928 g/mol	logS: -6.87562	SlogP: 5.32522	Reactive groups: 0

Topological Properties
Globularity: 0.0539678	Sterimol/B1: 2.95727	Sterimol/B2: 3.82368	Sterimol/B3: 4.51763
Sterimol/B4: 9.9149	Sterimol/L: 19.4514

Surface and Volume Properties
Accessible surface: 728.626	Positive charged surface: 403.433	Negative charged surface: 317.548	Volume: 407.625
Hydrophobic surface: 611.179	Hydrophilic surface: 117.447

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.