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MMsINC code: MMs02814522

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

OCCn1nc-2c(CCCc3c-2cccc3)c1-c1ncccc1

InChI:

InChI=1/C19H19N3O/c23-13-12-22-19(17-10-3-4-11-20-17)16-9-5-7-14-6-1-2-8-15(14)18(16)21-22/h1-4,6,8,10-11,23H,5,7,9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4819 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.06098	SlogP: 3.35944	Reactive groups: 0

Topological Properties
Globularity: 0.106695	Sterimol/B1: 3.09034	Sterimol/B2: 4.22913	Sterimol/B3: 5.2344
Sterimol/B4: 5.59919	Sterimol/L: 14.78

Surface and Volume Properties
Accessible surface: 539.761	Positive charged surface: 367.46	Negative charged surface: 172.3	Volume: 304
Hydrophobic surface: 458.898	Hydrophilic surface: 80.863

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.