MMsINC Database Search


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MMsINC code: MMs00664206

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-4-25-17-10-5-13(11-16(17)20)19(24)22-15-8-6-14(7-9-15)21-18(23)12(2)3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6411 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.07974	SlogP: 4.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0216992	Sterimol/B1: 3.10198	Sterimol/B2: 3.56814	Sterimol/B3: 3.81695
Sterimol/B4: 5.0548	Sterimol/L: 21.7032

Surface and Volume Properties
Accessible surface: 649.349	Positive charged surface: 379.107	Negative charged surface: 270.243	Volume: 343
Hydrophobic surface: 512.755	Hydrophilic surface: 136.594

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.