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MMsINC code: MMs00665268

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1cc(C(CC(=O)NCc2cccnc2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C21H19ClN2O2/c22-17-8-9-20(25)19(11-17)18(16-6-2-1-3-7-16)12-21(26)24-14-15-5-4-10-23-13-15/h1-11,13,18,25H,12,14H2,(H,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8663 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -3.99896	SlogP: 4.5454	Reactive groups: 0

Topological Properties
Globularity: 0.132421	Sterimol/B1: 2.52428	Sterimol/B2: 4.43463	Sterimol/B3: 5.17322
Sterimol/B4: 8.54168	Sterimol/L: 16.4184

Surface and Volume Properties
Accessible surface: 637.966	Positive charged surface: 377.96	Negative charged surface: 260.006	Volume: 348.375
Hydrophobic surface: 542.43	Hydrophilic surface: 95.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.