MMsINC Database Search


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

MMsINC code: MMs01008529

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂

SMILES:

Clc1ccc(NC(=O)N(Cc2onc(n2)-c2cc(ccc2)C)CC)cc1

InChI:

InChI=1/C19H19ClN4O2/c1-3-24(19(25)21-16-9-7-15(20)8-10-16)12-17-22-18(23-26-17)14-6-4-5-13(2)11-14/h4-11H,3,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6389 kcal/mol

Physical Properties
Molecular Weight: 370.84 g/mol	logS: -6.42437	SlogP: 5.01882	Reactive groups: 0

Topological Properties
Globularity: 0.0493018	Sterimol/B1: 2.18545	Sterimol/B2: 3.36999	Sterimol/B3: 3.92743
Sterimol/B4: 10.7196	Sterimol/L: 17.443

Surface and Volume Properties
Accessible surface: 645.99	Positive charged surface: 345.734	Negative charged surface: 300.256	Volume: 344.25
Hydrophobic surface: 543.657	Hydrophilic surface: 102.333

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: no related molecules available.