MMsINC Database Search


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MMsINC code: MMs01336424

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1c(cccc1C)C(C)C)c1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O2/c1-13(2)15-9-6-7-14(3)19(15)23-18(24)11-25-20-16-8-4-5-10-17(16)21-12-22-20/h4-10,12-13H,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8178 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.84387	SlogP: 4.07912	Reactive groups: 0

Topological Properties
Globularity: 0.10935	Sterimol/B1: 2.36308	Sterimol/B2: 3.43419	Sterimol/B3: 5.67375
Sterimol/B4: 7.83264	Sterimol/L: 16.6451

Surface and Volume Properties
Accessible surface: 612.547	Positive charged surface: 389.26	Negative charged surface: 217.466	Volume: 333.5
Hydrophobic surface: 469.016	Hydrophilic surface: 143.531

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.