MMsINC Database Search


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MMsINC code: MMs00131312

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(NC(=O)CN2C(=Nc3c(cccc3)C2=O)CC)ccc1

InChI:

InChI=1/C19H19N3O3/c1-3-17-21-16-10-5-4-9-15(16)19(24)22(17)12-18(23)20-13-7-6-8-14(11-13)25-2/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2777 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.3414	SlogP: 3.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0769595	Sterimol/B1: 2.39921	Sterimol/B2: 2.50808	Sterimol/B3: 5.01852
Sterimol/B4: 8.09664	Sterimol/L: 18.3016

Surface and Volume Properties
Accessible surface: 596.564	Positive charged surface: 393.475	Negative charged surface: 203.089	Volume: 322.125
Hydrophobic surface: 490.24	Hydrophilic surface: 106.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.