MMsINC Database Search


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

MMsINC code: MMs02626431

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1cc(C)c(N2CCN(CC2)C(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H18ClN3O/c1-13-11-15(18)4-5-16(13)20-7-9-21(10-8-20)17(22)14-3-2-6-19-12-14/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.015 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -2.93223	SlogP: 3.00582	Reactive groups: 0

Topological Properties
Globularity: 0.121692	Sterimol/B1: 1.98034	Sterimol/B2: 2.97849	Sterimol/B3: 5.05636
Sterimol/B4: 6.71462	Sterimol/L: 16.381

Surface and Volume Properties
Accessible surface: 540.568	Positive charged surface: 333.539	Negative charged surface: 207.029	Volume: 298.625
Hydrophobic surface: 480.349	Hydrophilic surface: 60.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.