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MMsINC code: MMs00334386

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)CNCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8167 kcal/mol

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

Topological Properties
Globularity: 0.0818763	Sterimol/B1: 2.1198	Sterimol/B2: 2.35323	Sterimol/B3: 5.81677
Sterimol/B4: 8.25959	Sterimol/L: 19.3846

Surface and Volume Properties
Accessible surface: 691.488	Positive charged surface: 413.448	Negative charged surface: 278.04	Volume: 371
Hydrophobic surface: 635.783	Hydrophilic surface: 55.705

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

MMs00334387
ASINEX-ZINC04413611