MMsINC Database Search


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MMsINC code: MMs02360844

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(Cc1cc(ccc1)C)c1cc(C)c(NC=2NC(=O)NC(=O)C=2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0841 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.81128	SlogP: 3.24154	Reactive groups: 0

Topological Properties
Globularity: 0.0688484	Sterimol/B1: 2.36548	Sterimol/B2: 4.12766	Sterimol/B3: 5.99131
Sterimol/B4: 6.27726	Sterimol/L: 18.0601

Surface and Volume Properties
Accessible surface: 611.635	Positive charged surface: 355.668	Negative charged surface: 255.967	Volume: 321.5
Hydrophobic surface: 438.914	Hydrophilic surface: 172.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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.