MMsINC Database Search


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MMsINC code: MMs01742550

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1n(c2CC(Cc2c1C)C(C)=C)-c1c2ncccc2ccc1

InChI:

InChI=1/C19H19N3/c1-12(2)15-10-16-13(3)21-22(18(16)11-15)17-8-4-6-14-7-5-9-20-19(14)17/h4-9,15H,1,10-11H2,2-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.641 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.02255	SlogP: 4.01976	Reactive groups: 0

Topological Properties
Globularity: 0.0479039	Sterimol/B1: 1.98031	Sterimol/B2: 3.29594	Sterimol/B3: 3.46847
Sterimol/B4: 9.2547	Sterimol/L: 15.6363

Surface and Volume Properties
Accessible surface: 544.824	Positive charged surface: 346.752	Negative charged surface: 192.536	Volume: 298.75
Hydrophobic surface: 482.366	Hydrophilic surface: 62.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.