MMsINC Database Search


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MMsINC code: MMs00179446

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cc(OC)ccc1C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C19H19N3O2/c1-12-10-17-14-6-4-5-7-16(14)20-19(22(17)21-12)15-9-8-13(23-2)11-18(15)24-3/h4-11,19-20H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.909 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.11819	SlogP: 3.94362	Reactive groups: 0

Topological Properties
Globularity: 0.212696	Sterimol/B1: 2.11143	Sterimol/B2: 2.5354	Sterimol/B3: 5.59788
Sterimol/B4: 10.1399	Sterimol/L: 12.4013

Surface and Volume Properties
Accessible surface: 569.624	Positive charged surface: 403.529	Negative charged surface: 166.095	Volume: 313.125
Hydrophobic surface: 519.447	Hydrophilic surface: 50.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.