MMsINC Database Search


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MMsINC code: MMs03255274

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(C(C)C)c1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H19N3O/c1-13(2)24-19-7-5-4-6-15(19)11-16(12-21)20-22-17-9-8-14(3)10-18(17)23-20/h4-11,13H,1-3H3,(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5186 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.44936	SlogP: 4.7227	Reactive groups: 0

Topological Properties
Globularity: 0.032066	Sterimol/B1: 3.08413	Sterimol/B2: 3.51063	Sterimol/B3: 4.59887
Sterimol/B4: 6.11157	Sterimol/L: 16.9237

Surface and Volume Properties
Accessible surface: 604.272	Positive charged surface: 360.923	Negative charged surface: 243.349	Volume: 321.125
Hydrophobic surface: 475.286	Hydrophilic surface: 128.986

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.