MMsINC Database Search


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MMsINC code: MMs00673565

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C24H17ClN2O2/c1-14-22(23(27-29-14)20-8-4-5-9-21(20)25)24(28)26-17-10-11-19-16(13-17)12-15-6-2-3-7-18(15)19/h2-11,13H,12H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.465 kcal/mol

Physical Properties
Molecular Weight: 400.865 g/mol	logS: -8.34134	SlogP: 6.12689	Reactive groups: 0

Topological Properties
Globularity: 0.0755681	Sterimol/B1: 2.27299	Sterimol/B2: 3.47861	Sterimol/B3: 4.25237
Sterimol/B4: 10.2323	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 658.15	Positive charged surface: 321.322	Negative charged surface: 325.752	Volume: 369.75
Hydrophobic surface: 609.045	Hydrophilic surface: 49.105

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

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Ions/Tautomers related molecules: no related molecules available.