MMsINC Database Search


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

MMsINC code: MMs02696856

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1Cn1c2c(nc1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C21H18ClN3/c1-15-7-6-9-17(13-15)23-21-24-19-11-4-5-12-20(19)25(21)14-16-8-2-3-10-18(16)22/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2234 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -6.89676	SlogP: 6.05642	Reactive groups: 0

Topological Properties
Globularity: 0.0983846	Sterimol/B1: 2.81682	Sterimol/B2: 4.53449	Sterimol/B3: 5.28636
Sterimol/B4: 7.12743	Sterimol/L: 14.8887

Surface and Volume Properties
Accessible surface: 579.995	Positive charged surface: 317.525	Negative charged surface: 262.47	Volume: 334.5
Hydrophobic surface: 547.722	Hydrophilic surface: 32.273

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.