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MMsINC code: MMs00334284

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1COc1c(cccc1OC)CNCc1cccnc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-20-6-2-5-16(13-25-12-15-4-3-9-24-11-15)21(20)27-14-17-7-8-18(22)10-19(17)23/h2-11,25H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8455 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -4.97238	SlogP: 6.065	Reactive groups: 0

Topological Properties
Globularity: 0.164992	Sterimol/B1: 2.12937	Sterimol/B2: 4.6858	Sterimol/B3: 6.19993
Sterimol/B4: 10.2739	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 660.401	Positive charged surface: 380.081	Negative charged surface: 280.32	Volume: 371.875
Hydrophobic surface: 618.486	Hydrophilic surface: 41.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00334285
ASINEX-ZINC04413516