MMsINC Database Search


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MMsINC code: MMs00425789

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCCN2c3c(cccc3C)C(NC(=O)C)C2=O)cc1

InChI:

InChI=1/C19H19ClN2O3/c1-12-4-3-5-16-17(21-13(2)23)19(24)22(18(12)16)10-11-25-15-8-6-14(20)7-9-15/h3-9,17H,10-11H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.536 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.52279	SlogP: 3.34672	Reactive groups: 0

Topological Properties
Globularity: 0.126373	Sterimol/B1: 2.6937	Sterimol/B2: 3.33593	Sterimol/B3: 4.92108
Sterimol/B4: 8.19642	Sterimol/L: 16.7151

Surface and Volume Properties
Accessible surface: 605.949	Positive charged surface: 321.207	Negative charged surface: 284.742	Volume: 331
Hydrophobic surface: 531.912	Hydrophilic surface: 74.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.