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MMsINC code: MMs00428727

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)CNC1CC1

InChI:

InChI=1/C17H19ClN2O2/c1-21-16-8-13(10-20-14-4-5-14)7-15(18)17(16)22-11-12-3-2-6-19-9-12/h2-3,6-9,14,20H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5972 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.02257	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0333371	Sterimol/B1: 2.34761	Sterimol/B2: 2.88485	Sterimol/B3: 3.57327
Sterimol/B4: 8.33272	Sterimol/L: 18.3903

Surface and Volume Properties
Accessible surface: 595.794	Positive charged surface: 408.54	Negative charged surface: 187.254	Volume: 308
Hydrophobic surface: 501.908	Hydrophilic surface: 93.886

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00428728
ASINEX-ZINC04999726