MMsINC Database Search


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MMsINC code: MMs01539478

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1C(=O)C2(NC1=O)CCCc1c2cccc1

InChI:

InChI=1/C19H17ClN2O2/c20-15-8-3-5-13(11-15)12-22-17(23)19(21-18(22)24)10-4-7-14-6-1-2-9-16(14)19/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1003 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.20544	SlogP: 4.20147	Reactive groups: 0

Topological Properties
Globularity: 0.185221	Sterimol/B1: 2.53473	Sterimol/B2: 3.55593	Sterimol/B3: 5.47808
Sterimol/B4: 7.55498	Sterimol/L: 12.9593

Surface and Volume Properties
Accessible surface: 544.456	Positive charged surface: 290.096	Negative charged surface: 254.361	Volume: 311.875
Hydrophobic surface: 461.017	Hydrophilic surface: 83.439

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

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Ions/Tautomers related molecules: no related molecules available.