MMsINC Database Search


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MMsINC code: MMs00531265

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(O)(c2c3c([nH]c2)cccc3)C1=O

InChI:

InChI=1/C23H17ClN2O2/c24-16-11-9-15(10-12-16)14-26-21-8-4-2-6-18(21)23(28,22(26)27)19-13-25-20-7-3-1-5-17(19)20/h1-13,25,28H,14H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7782 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -5.96083	SlogP: 5.1819	Reactive groups: 0

Topological Properties
Globularity: 0.201861	Sterimol/B1: 2.47193	Sterimol/B2: 4.5076	Sterimol/B3: 5.9386
Sterimol/B4: 6.93442	Sterimol/L: 16.9959

Surface and Volume Properties
Accessible surface: 606.437	Positive charged surface: 287.751	Negative charged surface: 316.487	Volume: 356.875
Hydrophobic surface: 500.309	Hydrophilic surface: 106.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.