MMsINC Database Search


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

MMsINC code: MMs01100860

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)/C(=C\c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2)/C#N

InChI:

InChI=1/C23H20ClN3O2/c24-20-7-5-17(6-8-20)18(14-25)13-19-15-27(22-4-2-1-3-21(19)22)16-23(28)26-9-11-29-12-10-26/h1-8,13,15H,9-12,16H2/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.565 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -5.29538	SlogP: 4.48408	Reactive groups: 0

Topological Properties
Globularity: 0.154104	Sterimol/B1: 2.55165	Sterimol/B2: 4.19688	Sterimol/B3: 4.26555
Sterimol/B4: 11.1621	Sterimol/L: 15.2019

Surface and Volume Properties
Accessible surface: 649.84	Positive charged surface: 371.145	Negative charged surface: 273.487	Volume: 379.375
Hydrophobic surface: 536.008	Hydrophilic surface: 113.832

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.