MMsINC Database Search


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

MMsINC code: MMs00330267

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

ClC1(Cl)CC1Cn1c2c(nc1Cc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C20H20Cl2N2O2/c1-25-17-8-7-13(9-18(17)26-2)10-19-23-15-5-3-4-6-16(15)24(19)12-14-11-20(14,21)22/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7132 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -5.44756	SlogP: 5.52437	Reactive groups: 0

Topological Properties
Globularity: 0.15483	Sterimol/B1: 2.92644	Sterimol/B2: 3.84958	Sterimol/B3: 5.73548
Sterimol/B4: 7.51741	Sterimol/L: 14.3869

Surface and Volume Properties
Accessible surface: 615.069	Positive charged surface: 364.608	Negative charged surface: 250.461	Volume: 358.25
Hydrophobic surface: 453.997	Hydrophilic surface: 161.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.