MMsINC Database Search


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

MMsINC code: MMs01450926

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1N)C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H19ClN2O3/c1-2-24(19-9-5-7-14-6-3-4-8-16(14)19)20(25)13-27-21(26)15-10-11-17(22)18(23)12-15/h3-12H,2,13,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.749 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.31731	SlogP: 4.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0985296	Sterimol/B1: 2.57167	Sterimol/B2: 4.2582	Sterimol/B3: 5.66748
Sterimol/B4: 7.53686	Sterimol/L: 17.9359

Surface and Volume Properties
Accessible surface: 632.722	Positive charged surface: 332.868	Negative charged surface: 291.294	Volume: 353.625
Hydrophobic surface: 498.423	Hydrophilic surface: 134.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.