MMsINC Database Search


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

MMsINC code: MMs01984300

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18ClN3O/c20-15-5-3-4-14(12-15)19(24)23-10-8-13(9-11-23)18-21-16-6-1-2-7-17(16)22-18/h1-7,12-13H,8-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3247 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.66714	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.102094	Sterimol/B1: 2.86723	Sterimol/B2: 3.93231	Sterimol/B3: 5.25238
Sterimol/B4: 5.36515	Sterimol/L: 16.9499

Surface and Volume Properties
Accessible surface: 579.311	Positive charged surface: 321.499	Negative charged surface: 257.812	Volume: 317.125
Hydrophobic surface: 509.718	Hydrophilic surface: 69.593

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.