MMsINC Database Search


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

MMsINC code: MMs01066561

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C19H18ClN3O/c1-13-2-4-14(5-3-13)10-11-21-19(24)18-12-17(22-23-18)15-6-8-16(20)9-7-15/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6867 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.55273	SlogP: 4.01099	Reactive groups: 0

Topological Properties
Globularity: 0.0220571	Sterimol/B1: 3.21346	Sterimol/B2: 3.61599	Sterimol/B3: 3.62061
Sterimol/B4: 4.4467	Sterimol/L: 22.4858

Surface and Volume Properties
Accessible surface: 622.338	Positive charged surface: 320.561	Negative charged surface: 301.777	Volume: 324.5
Hydrophobic surface: 515.874	Hydrophilic surface: 106.464

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.