MMsINC Database Search


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

MMsINC code: MMs00158239

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)CN1CCCC1

InChI:

InChI=1/C22H22ClN3O2/c1-15-20(21(25-28-15)18-6-2-3-7-19(18)23)22(27)24-17-10-8-16(9-11-17)14-26-12-4-5-13-26/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7158 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -5.86791	SlogP: 5.41792	Reactive groups: 0

Topological Properties
Globularity: 0.0715383	Sterimol/B1: 2.26753	Sterimol/B2: 3.81227	Sterimol/B3: 4.36203
Sterimol/B4: 10.2636	Sterimol/L: 17.5713

Surface and Volume Properties
Accessible surface: 673.232	Positive charged surface: 392.498	Negative charged surface: 280.734	Volume: 377.5
Hydrophobic surface: 615.672	Hydrophilic surface: 57.56

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

MMs00158240
ASINEX-ZINC00778706