MMsINC Database Search


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MMsINC code: MMs01344139

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(CC(C)C)c1ccc(cc1)-c1nn(cc1C#N)-c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-15(2)14-24-19-10-8-16(9-11-19)20-17(12-21)13-23(22-20)18-6-4-3-5-7-18/h3-11,13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4951 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.06603	SlogP: 4.44578	Reactive groups: 0

Topological Properties
Globularity: 0.0220285	Sterimol/B1: 2.52674	Sterimol/B2: 4.1374	Sterimol/B3: 4.8832
Sterimol/B4: 5.51812	Sterimol/L: 19.7598

Surface and Volume Properties
Accessible surface: 608.187	Positive charged surface: 344.404	Negative charged surface: 263.783	Volume: 326.375
Hydrophobic surface: 466.52	Hydrophilic surface: 141.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.