MMsINC Database Search


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

MMsINC code: MMs00129230

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1oc(nc1)-c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C21H15ClN2O/c22-14-10-8-13(9-11-14)19-12-23-21(25-19)20-15-4-1-2-6-17(15)24-18-7-3-5-16(18)20/h1-2,4,6,8-12H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5426 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -7.17667	SlogP: 5.69884	Reactive groups: 0

Topological Properties
Globularity: 0.00936844	Sterimol/B1: 2.62813	Sterimol/B2: 2.8585	Sterimol/B3: 3.03604
Sterimol/B4: 8.64833	Sterimol/L: 17.1474

Surface and Volume Properties
Accessible surface: 583.069	Positive charged surface: 321.86	Negative charged surface: 255.674	Volume: 321.625
Hydrophobic surface: 550.358	Hydrophilic surface: 32.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.