MMsINC Database Search


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

MMsINC code: MMs00171378

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1N1CCOCC1

InChI:

InChI=1/C22H21ClN2O2/c23-20-15-18(8-9-21(20)25-10-12-27-13-11-25)24-22(26)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-9,15H,10-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.159 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -6.2474	SlogP: 4.51097	Reactive groups: 0

Topological Properties
Globularity: 0.0980726	Sterimol/B1: 2.47322	Sterimol/B2: 4.42463	Sterimol/B3: 5.17889
Sterimol/B4: 7.0417	Sterimol/L: 16.8497

Surface and Volume Properties
Accessible surface: 644.91	Positive charged surface: 394.52	Negative charged surface: 240.612	Volume: 360
Hydrophobic surface: 587.95	Hydrophilic surface: 56.96

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.