MMsINC Database Search


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

MMsINC code: MMs00135145

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C17H16ClN3O2/c18-15-5-1-3-13(11-15)16(22)20-7-9-21(10-8-20)17(23)14-4-2-6-19-12-14/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.277 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -2.88449	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.0904387	Sterimol/B1: 2.35108	Sterimol/B2: 2.74826	Sterimol/B3: 5.02887
Sterimol/B4: 7.042	Sterimol/L: 15.1911

Surface and Volume Properties
Accessible surface: 552.877	Positive charged surface: 331.616	Negative charged surface: 221.261	Volume: 298.25
Hydrophobic surface: 471.066	Hydrophilic surface: 81.811

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.