MMsINC Database Search


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MMsINC code: MMs00272944

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H17ClN2O2/c24-18-11-8-16(9-12-18)20(26-23(28)17-5-2-1-3-6-17)19-13-10-15-7-4-14-25-21(15)22(19)27/h1-14,20,27H,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.035 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.02769	SlogP: 5.2087	Reactive groups: 0

Topological Properties
Globularity: 0.142731	Sterimol/B1: 2.35513	Sterimol/B2: 4.30026	Sterimol/B3: 4.36514
Sterimol/B4: 10.1387	Sterimol/L: 16.4386

Surface and Volume Properties
Accessible surface: 636.427	Positive charged surface: 321.004	Negative charged surface: 309.685	Volume: 361.875
Hydrophobic surface: 554.047	Hydrophilic surface: 82.38

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.