MMsINC Database Search


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MMsINC code: MMs03010859

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.688 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.05103	SlogP: 3.10144	Reactive groups: 1

Topological Properties
Globularity: 0.0378375	Sterimol/B1: 3.13386	Sterimol/B2: 3.3032	Sterimol/B3: 3.98856
Sterimol/B4: 5.32046	Sterimol/L: 19.7882

Surface and Volume Properties
Accessible surface: 627.96	Positive charged surface: 393.288	Negative charged surface: 234.672	Volume: 325.875
Hydrophobic surface: 518.554	Hydrophilic surface: 109.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.