MMsINC Database Search


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MMsINC code: MMs00840230

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5925 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.3987	SlogP: 3.8204	Reactive groups: 0

Topological Properties
Globularity: 0.119994	Sterimol/B1: 2.097	Sterimol/B2: 3.47707	Sterimol/B3: 3.88398
Sterimol/B4: 8.8374	Sterimol/L: 13.1294

Surface and Volume Properties
Accessible surface: 525.362	Positive charged surface: 343.852	Negative charged surface: 181.51	Volume: 301.25
Hydrophobic surface: 481.801	Hydrophilic surface: 43.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.