MMsINC Database Search


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MMsINC code: MMs03106779

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ncnc2c1cc(cc2)-c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O2/c1-23-16-4-2-3-14(11-16)15-5-6-18-17(12-15)19(21-13-20-18)22-7-9-24-10-8-22/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.029 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.14133	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.0484523	Sterimol/B1: 3.5769	Sterimol/B2: 3.57871	Sterimol/B3: 4.03164
Sterimol/B4: 6.44515	Sterimol/L: 15.7244

Surface and Volume Properties
Accessible surface: 569.796	Positive charged surface: 410.074	Negative charged surface: 143.284	Volume: 313.875
Hydrophobic surface: 476.143	Hydrophilic surface: 93.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.