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MMsINC code: MMs03203745

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1ccccc1\C(=N/C(Cc1[nH]cnc1)C)\c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)/b22-19-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4533 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.10423	SlogP: 3.58387	Reactive groups: 0

Topological Properties
Globularity: 0.468571	Sterimol/B1: 2.03458	Sterimol/B2: 4.13443	Sterimol/B3: 6.65192
Sterimol/B4: 8.1733	Sterimol/L: 12.2448

Surface and Volume Properties
Accessible surface: 527.908	Positive charged surface: 346.593	Negative charged surface: 181.314	Volume: 310.75
Hydrophobic surface: 446.475	Hydrophilic surface: 81.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03203746
PUBCHEM-ZINC05115948