MMsINC Database Search


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MMsINC code: MMs02754042

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCc1cnn(C)c1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-14-18(13-21-22(14)2)12-20-19(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7801 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.36873	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0412111	Sterimol/B1: 2.08062	Sterimol/B2: 4.36316	Sterimol/B3: 5.24596
Sterimol/B4: 5.96532	Sterimol/L: 18.2638

Surface and Volume Properties
Accessible surface: 583.43	Positive charged surface: 351.801	Negative charged surface: 221.256	Volume: 310.5
Hydrophobic surface: 514.4	Hydrophilic surface: 69.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.