MMsINC Database Search


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MMsINC code: MMs02650497

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(NC(=O)CC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C19H17ClN2O2/c1-2-16(23)22-17(13-5-3-7-14(20)11-13)15-9-8-12-6-4-10-21-18(12)19(15)24/h3-11,17,24H,2H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0358 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.46892	SlogP: 4.3049	Reactive groups: 0

Topological Properties
Globularity: 0.174819	Sterimol/B1: 2.29166	Sterimol/B2: 3.56553	Sterimol/B3: 5.95215
Sterimol/B4: 8.84812	Sterimol/L: 15.3051

Surface and Volume Properties
Accessible surface: 582.536	Positive charged surface: 327.504	Negative charged surface: 249.598	Volume: 317.625
Hydrophobic surface: 480.139	Hydrophilic surface: 102.397

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.