MMsINC Database Search


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

MMsINC code: MMs02914767

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C22H16ClN3O/c23-19-10-3-1-9-17(19)21-13-18(16-8-2-4-11-20(16)26-21)22(27)25-14-15-7-5-6-12-24-15/h1-13H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.377 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -5.9117	SlogP: 5.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0638136	Sterimol/B1: 2.56409	Sterimol/B2: 3.58306	Sterimol/B3: 4.10107
Sterimol/B4: 11.6264	Sterimol/L: 15.1876

Surface and Volume Properties
Accessible surface: 639.226	Positive charged surface: 340.56	Negative charged surface: 289.348	Volume: 349.25
Hydrophobic surface: 575.897	Hydrophilic surface: 63.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.