MMsINC Database Search


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MMsINC code: MMs02006769

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

InChI=1/C19H17ClN2O2/c1-12-5-6-13-10-15(19(24)22-17(13)9-12)7-8-21-18(23)14-3-2-4-16(20)11-14/h2-6,9-11H,7-8H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8148 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.10644	SlogP: 3.87469	Reactive groups: 0

Topological Properties
Globularity: 0.0445366	Sterimol/B1: 3.20292	Sterimol/B2: 3.66744	Sterimol/B3: 4.37777
Sterimol/B4: 4.68714	Sterimol/L: 19.6225

Surface and Volume Properties
Accessible surface: 603.281	Positive charged surface: 306.268	Negative charged surface: 291.703	Volume: 320
Hydrophobic surface: 489.007	Hydrophilic surface: 114.274

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

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Ions/Tautomers related molecules: no related molecules available.