MMsINC Database Search


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

MMsINC code: MMs02928991

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cn(nc1C(=O)NCC(C)C)CC

InChI:

InChI=1/C17H21ClN4O2/c1-4-22-10-14(15(21-22)17(24)19-9-11(2)3)20-16(23)12-7-5-6-8-13(12)18/h5-8,10-11H,4,9H2,1-3H3,(H,19,24)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1501 kcal/mol

Physical Properties
Molecular Weight: 348.834 g/mol	logS: -3.77622	SlogP: 3.4609	Reactive groups: 0

Topological Properties
Globularity: 0.028504	Sterimol/B1: 2.42419	Sterimol/B2: 2.55402	Sterimol/B3: 4.17354
Sterimol/B4: 10.3213	Sterimol/L: 17.1523

Surface and Volume Properties
Accessible surface: 631.48	Positive charged surface: 390.539	Negative charged surface: 240.941	Volume: 329.5
Hydrophobic surface: 479.371	Hydrophilic surface: 152.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.