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MMsINC code: MMs00334404

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)CNCc1ccncc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-21-11-16(13-25-12-15-7-9-24-10-8-15)5-6-20(21)27-14-17-18(22)3-2-4-19(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)=91.5656 kcal/mol

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

Topological Properties
Globularity: 0.0841768	Sterimol/B1: 2.16221	Sterimol/B2: 3.18887	Sterimol/B3: 5.49944
Sterimol/B4: 8.48151	Sterimol/L: 19.139

Surface and Volume Properties
Accessible surface: 692.471	Positive charged surface: 419.674	Negative charged surface: 272.797	Volume: 373.75
Hydrophobic surface: 636.947	Hydrophilic surface: 55.524

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

MMs00334405
ASINEX-ZINC04413626