MMsINC Database Search


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MMsINC code: MMs01389862

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)CN1C(=O)C(N(c2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C19H17ClN2O3/c1-12-3-9-16(10-4-12)22-13(2)18(24)21(19(22)25)11-17(23)14-5-7-15(20)8-6-14/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8375 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.38703	SlogP: 3.68842	Reactive groups: 0

Topological Properties
Globularity: 0.0499056	Sterimol/B1: 2.45811	Sterimol/B2: 3.4813	Sterimol/B3: 3.78803
Sterimol/B4: 7.45717	Sterimol/L: 19.4053

Surface and Volume Properties
Accessible surface: 600.701	Positive charged surface: 290.717	Negative charged surface: 309.983	Volume: 325
Hydrophobic surface: 491.01	Hydrophilic surface: 109.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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.