MMsINC Database Search


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MMsINC code: MMs01523826

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccccc2)ccc1C

InChI:

InChI=1/C19H18ClN3O3/c1-12-8-9-14(10-15(12)20)21-16(24)11-23-17(25)19(2,22-18(23)26)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,21,24)(H,22,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8301 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -5.02079	SlogP: 3.36562	Reactive groups: 0

Topological Properties
Globularity: 0.0532488	Sterimol/B1: 3.05878	Sterimol/B2: 3.11188	Sterimol/B3: 5.10532
Sterimol/B4: 5.13963	Sterimol/L: 18.8405

Surface and Volume Properties
Accessible surface: 613.883	Positive charged surface: 323.043	Negative charged surface: 290.84	Volume: 335.125
Hydrophobic surface: 474.74	Hydrophilic surface: 139.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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.