MMsINC Database Search


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

MMsINC code: MMs00312367

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NCC(OCC)=O)c(n2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H21ClN4O2/c1-4-26-17(25)11-21-19-18(13-5-8-15(9-6-13)23(2)3)22-16-10-7-14(20)12-24(16)19/h5-10,12,21H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.234 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -4.61224	SlogP: 3.764	Reactive groups: 1

Topological Properties
Globularity: 0.0310845	Sterimol/B1: 2.55933	Sterimol/B2: 2.69255	Sterimol/B3: 3.49944
Sterimol/B4: 11.0822	Sterimol/L: 16.4139

Surface and Volume Properties
Accessible surface: 648.361	Positive charged surface: 404.944	Negative charged surface: 243.417	Volume: 347.125
Hydrophobic surface: 561.738	Hydrophilic surface: 86.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.