MMsINC Database Search


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

MMsINC code: MMs00689340

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCCCC1

InChI:

InChI=1/C22H21ClN2O/c23-20-15-17(11-12-21(20)25-13-4-1-5-14-25)24-22(26)19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-12,15H,1,4-5,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.682 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -6.6486	SlogP: 5.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0305527	Sterimol/B1: 2.76957	Sterimol/B2: 3.48029	Sterimol/B3: 3.6323
Sterimol/B4: 7.49977	Sterimol/L: 18.5502

Surface and Volume Properties
Accessible surface: 619.403	Positive charged surface: 357.888	Negative charged surface: 251.158	Volume: 351.125
Hydrophobic surface: 580.876	Hydrophilic surface: 38.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.