MMsINC Database Search


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MMsINC code: MMs03140730

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCCOc1ccccc1\C=N\NC(=O)N)c1c(cccc1C)C

InChI:

InChI=1/C19H23N3O3/c1-14-7-5-8-15(2)18(14)25-12-6-11-24-17-10-4-3-9-16(17)13-21-22-19(20)23/h3-5,7-10,13H,6,11-12H2,1-2H3,(H3,20,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7938 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.13527	SlogP: 3.15354	Reactive groups: 0

Topological Properties
Globularity: 0.101845	Sterimol/B1: 2.24265	Sterimol/B2: 6.04708	Sterimol/B3: 6.68279
Sterimol/B4: 7.25932	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 626.465	Positive charged surface: 399.591	Negative charged surface: 226.875	Volume: 340.75
Hydrophobic surface: 479.491	Hydrophilic surface: 146.974

Pharmacophoric Properties
Hydrogen bond donors: 2	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.