MMsINC Database Search


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

MMsINC code: MMs00968506

Type: Neutral
Formula: C₂₂H₂₃ClN₂

SMILES:

Clc1cc2c(nc3c(CCCC3)c2Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C22H23ClN2/c1-14(2)15-7-10-17(11-8-15)24-22-18-5-3-4-6-20(18)25-21-12-9-16(23)13-19(21)22/h7-14H,3-6H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7166 kcal/mol

Physical Properties
Molecular Weight: 350.893 g/mol	logS: -6.9212	SlogP: 6.63394	Reactive groups: 0

Topological Properties
Globularity: 0.148755	Sterimol/B1: 2.59035	Sterimol/B2: 3.89792	Sterimol/B3: 5.65747
Sterimol/B4: 9.1955	Sterimol/L: 14.2209

Surface and Volume Properties
Accessible surface: 611.084	Positive charged surface: 374.166	Negative charged surface: 234.947	Volume: 349
Hydrophobic surface: 541.739	Hydrophilic surface: 69.345

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.