MMsINC Database Search


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

MMsINC code: MMs01066547

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H18ClN3O/c17-12-8-6-11(7-9-12)14-10-15(20-19-14)16(21)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8184 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -4.72058	SlogP: 3.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0274265	Sterimol/B1: 2.47012	Sterimol/B2: 2.91526	Sterimol/B3: 3.5256
Sterimol/B4: 5.00253	Sterimol/L: 19.2483

Surface and Volume Properties
Accessible surface: 546.988	Positive charged surface: 312.847	Negative charged surface: 234.141	Volume: 286.75
Hydrophobic surface: 448.961	Hydrophilic surface: 98.027

Pharmacophoric Properties
Hydrogen bond donors: 3	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.