MMsINC Database Search


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

MMsINC code: MMs02170318

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CN(Cc1cccnc1)C(=O)NCC

InChI:

InChI=1/C16H18ClN3O/c1-2-19-16(21)20(12-14-4-3-9-18-10-14)11-13-5-7-15(17)8-6-13/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3956 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -2.8375	SlogP: 3.9995	Reactive groups: 0

Topological Properties
Globularity: 0.104231	Sterimol/B1: 2.49299	Sterimol/B2: 2.61385	Sterimol/B3: 4.24293
Sterimol/B4: 9.68047	Sterimol/L: 15.0034

Surface and Volume Properties
Accessible surface: 537.796	Positive charged surface: 321.52	Negative charged surface: 216.276	Volume: 293.75
Hydrophobic surface: 462.354	Hydrophilic surface: 75.442

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.