MMsINC Database Search


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MMsINC code: MMs00897459

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)CCCN2C(=O)c3c(NC2=O)cccc3)ccc1

InChI:

InChI=1/C19H19N3O4/c1-26-14-7-4-6-13(12-14)20-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)21-19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1885 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.96241	SlogP: 3.1018	Reactive groups: 0

Topological Properties
Globularity: 0.055405	Sterimol/B1: 2.85142	Sterimol/B2: 3.45149	Sterimol/B3: 4.57902
Sterimol/B4: 5.14879	Sterimol/L: 20.6393

Surface and Volume Properties
Accessible surface: 618.714	Positive charged surface: 403.464	Negative charged surface: 215.25	Volume: 328.375
Hydrophobic surface: 471.418	Hydrophilic surface: 147.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.