MMsINC Database Search


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MMsINC code: MMs00639980

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1C

InChI:

InChI=1/C19H21ClN2O3/c1-12(2)19(24)22-15-6-4-14(5-7-15)21-18(23)11-25-16-8-9-17(20)13(3)10-16/h4-10,12H,11H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.748 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.93944	SlogP: 4.26042	Reactive groups: 0

Topological Properties
Globularity: 0.0234342	Sterimol/B1: 2.33839	Sterimol/B2: 3.26172	Sterimol/B3: 3.94735
Sterimol/B4: 6.37668	Sterimol/L: 21.8576

Surface and Volume Properties
Accessible surface: 646.931	Positive charged surface: 377.018	Negative charged surface: 269.913	Volume: 340.75
Hydrophobic surface: 518.905	Hydrophilic surface: 128.026

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.