MMsINC Database Search


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

MMsINC code: MMs01830831

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂

SMILES:

ClC(Cl)=CCc1c(nc2c(cc(cc2)C)c1Nc1ccccc1)C

InChI:

InChI=1/C20H18Cl2N2/c1-13-8-10-18-17(12-13)20(24-15-6-4-3-5-7-15)16(14(2)23-18)9-11-19(21)22/h3-8,10-12H,9H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.513 kcal/mol

Physical Properties
Molecular Weight: 357.284 g/mol	logS: -6.57397	SlogP: 6.56561	Reactive groups: 0

Topological Properties
Globularity: 0.148838	Sterimol/B1: 3.2515	Sterimol/B2: 4.52343	Sterimol/B3: 4.54472
Sterimol/B4: 7.98503	Sterimol/L: 14.3603

Surface and Volume Properties
Accessible surface: 586.385	Positive charged surface: 286.468	Negative charged surface: 296.883	Volume: 336
Hydrophobic surface: 544.695	Hydrophilic surface: 41.69

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.