MMsINC Database Search


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MMsINC code: MMs00456452

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C)C(C)C)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-12(2)17(19(24)21-16-10-8-15(20)9-11-16)22-18(23)14-6-4-13(3)5-7-14/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1875 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.4664	SlogP: 4.04152	Reactive groups: 0

Topological Properties
Globularity: 0.0631422	Sterimol/B1: 3.04754	Sterimol/B2: 3.30301	Sterimol/B3: 4.17691
Sterimol/B4: 7.6045	Sterimol/L: 18.7548

Surface and Volume Properties
Accessible surface: 614.991	Positive charged surface: 325.935	Negative charged surface: 289.056	Volume: 331.125
Hydrophobic surface: 525.132	Hydrophilic surface: 89.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.