MMsINC Database Search


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

MMsINC code: MMs00781625

Type: Neutral
Formula: C₂₄H₁₈ClN₃O

SMILES:

Clc1ccccc1COc1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C24H18ClN3O/c1-16-10-11-21-22(12-16)28-24(27-21)19(14-26)13-17-6-3-5-9-23(17)29-15-18-7-2-4-8-20(18)25/h2-13H,15H2,1H3,(H,27,28)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.404 kcal/mol

Physical Properties
Molecular Weight: 399.881 g/mol	logS: -7.29713	SlogP: 6.4343	Reactive groups: 0

Topological Properties
Globularity: 0.108828	Sterimol/B1: 2.29214	Sterimol/B2: 3.01227	Sterimol/B3: 6.09048
Sterimol/B4: 8.99094	Sterimol/L: 17.2567

Surface and Volume Properties
Accessible surface: 669.849	Positive charged surface: 345.933	Negative charged surface: 323.916	Volume: 381.875
Hydrophobic surface: 568.802	Hydrophilic surface: 101.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.