MMsINC Database Search


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

MMsINC code: MMs01133425

Type: Neutral
Formula: C₂₃H₂₆ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(C(C)C)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26ClN3O/c1-14(2)17(5)25-23(28)22-13-20(18-11-10-15(3)16(4)12-18)26-27(22)21-9-7-6-8-19(21)24/h6-14,17H,1-5H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9371 kcal/mol

Physical Properties
Molecular Weight: 395.934 g/mol	logS: -6.97311	SlogP: 5.58384	Reactive groups: 0

Topological Properties
Globularity: 0.054994	Sterimol/B1: 3.53763	Sterimol/B2: 3.88513	Sterimol/B3: 4.18366
Sterimol/B4: 6.64255	Sterimol/L: 18.1563

Surface and Volume Properties
Accessible surface: 653.449	Positive charged surface: 364.927	Negative charged surface: 288.522	Volume: 394.625
Hydrophobic surface: 559.113	Hydrophilic surface: 94.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.