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MMsINC code: MMs03063543

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H19ClN2O/c24-16-9-10-21-20(14-16)19-11-12-25-22(23(19)26-21)15-5-4-8-18(13-15)27-17-6-2-1-3-7-17/h1-10,13-14,22,25-26H,11-12H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8282 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.03697	SlogP: 5.94417	Reactive groups: 0

Topological Properties
Globularity: 0.0859286	Sterimol/B1: 3.39557	Sterimol/B2: 4.08703	Sterimol/B3: 4.84441
Sterimol/B4: 7.27964	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 614.82	Positive charged surface: 329.718	Negative charged surface: 280.37	Volume: 355.25
Hydrophobic surface: 591.335	Hydrophilic surface: 23.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules

MMs03063544
PUBCHEM-ZINC03735461