MMsINC Database Search


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

MMsINC code: MMs01169690

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CCCC)CCC)ccc1

InChI:

InChI=1/C19H26ClN3O3/c1-3-5-9-17(24)21(10-4-2)12-18(25)22-13-19(26)23(14-22)16-8-6-7-15(20)11-16/h6-8,11H,3-5,9-10,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0917 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.97132	SlogP: 2.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0593775	Sterimol/B1: 2.33591	Sterimol/B2: 3.67587	Sterimol/B3: 5.32589
Sterimol/B4: 9.37447	Sterimol/L: 19.55

Surface and Volume Properties
Accessible surface: 678.226	Positive charged surface: 421.588	Negative charged surface: 256.638	Volume: 365.5
Hydrophobic surface: 528.266	Hydrophilic surface: 149.96

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.