MMsINC Database Search


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MMsINC code: MMs00131305

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7392 kcal/mol

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

Topological Properties
Globularity: 0.0869923	Sterimol/B1: 2.3326	Sterimol/B2: 2.54206	Sterimol/B3: 5.17004
Sterimol/B4: 8.11793	Sterimol/L: 16.7522

Surface and Volume Properties
Accessible surface: 596.65	Positive charged surface: 395.807	Negative charged surface: 200.843	Volume: 320.875
Hydrophobic surface: 497.011	Hydrophilic surface: 99.639

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.