MMsINC Database Search


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

MMsINC code: MMs01830878

Type: Neutral
Formula: C₂₃H₂₆ClN₃O₂

SMILES:

Clc1ccc(N2CCN(CC2)CC(=O)c2c3cc(OC)ccc3n(C)c2C)cc1

InChI:

InChI=1/C23H26ClN3O2/c1-16-23(20-14-19(29-3)8-9-21(20)25(16)2)22(28)15-26-10-12-27(13-11-26)18-6-4-17(24)5-7-18/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.603 kcal/mol

Physical Properties
Molecular Weight: 411.933 g/mol	logS: -4.74024	SlogP: 4.51282	Reactive groups: 0

Topological Properties
Globularity: 0.0335074	Sterimol/B1: 2.04863	Sterimol/B2: 2.74793	Sterimol/B3: 4.37833
Sterimol/B4: 10.595	Sterimol/L: 19.7307

Surface and Volume Properties
Accessible surface: 691.936	Positive charged surface: 446.334	Negative charged surface: 240.425	Volume: 397.375
Hydrophobic surface: 641.278	Hydrophilic surface: 50.658

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.