MMsINC Database Search


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MMsINC code: MMs00616010

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

Oc1c(cccc1\C=N\c1nc2c(n1CC=C)cccc2)CC=C

InChI:

InChI=1/C20H19N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3-7,9-12,14,24H,1-2,8,13H2/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8987 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.51751	SlogP: 4.67337	Reactive groups: 0

Topological Properties
Globularity: 0.0463281	Sterimol/B1: 2.50924	Sterimol/B2: 3.92938	Sterimol/B3: 5.2186
Sterimol/B4: 6.91398	Sterimol/L: 16.9819

Surface and Volume Properties
Accessible surface: 600.72	Positive charged surface: 365.271	Negative charged surface: 235.448	Volume: 326
Hydrophobic surface: 438.488	Hydrophilic surface: 162.232

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.