MMsINC Database Search


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MMsINC code: MMs02652247

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H19N3O3/c1-2-25-15-9-7-14(8-10-15)21-18(23)11-12-22-13-20-17-6-4-3-5-16(17)19(22)24/h3-10,13H,2,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1889 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.23768	SlogP: 3.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0210383	Sterimol/B1: 2.83776	Sterimol/B2: 3.31161	Sterimol/B3: 3.66268
Sterimol/B4: 4.19746	Sterimol/L: 21.8348

Surface and Volume Properties
Accessible surface: 620.193	Positive charged surface: 399.993	Negative charged surface: 220.201	Volume: 324.375
Hydrophobic surface: 481.218	Hydrophilic surface: 138.975

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.