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MMsINC code: MMs01513568

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)CCCC)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C19H19N3O/c1-2-3-5-15-7-9-18(10-8-15)22-19(23)17(13-20)12-16-6-4-11-21-14-16/h4,6-12,14H,2-3,5H2,1H3,(H,22,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3477 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.00909	SlogP: 3.96985	Reactive groups: 0

Topological Properties
Globularity: 0.0239861	Sterimol/B1: 2.50787	Sterimol/B2: 2.9153	Sterimol/B3: 4.21919
Sterimol/B4: 5.7272	Sterimol/L: 20.6775

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 382.512	Negative charged surface: 210.934	Volume: 312
Hydrophobic surface: 464.729	Hydrophilic surface: 128.717

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.