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MMsINC code: MMs01226722

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

Oc1c(cccc1\C=N\c1cc2nc(n(c2cc1)C)CO)CC=C

InChI:

InChI=1/C19H19N3O2/c1-3-5-13-6-4-7-14(19(13)24)11-20-15-8-9-17-16(10-15)21-18(12-23)22(17)2/h3-4,6-11,23-24H,1,5,12H2,2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.91 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.02238	SlogP: 3.87587	Reactive groups: 0

Topological Properties
Globularity: 0.0260325	Sterimol/B1: 2.88176	Sterimol/B2: 3.48251	Sterimol/B3: 3.87677
Sterimol/B4: 5.99964	Sterimol/L: 18.1144

Surface and Volume Properties
Accessible surface: 605.74	Positive charged surface: 404.17	Negative charged surface: 201.57	Volume: 320
Hydrophobic surface: 431.454	Hydrophilic surface: 174.286

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.