MMsINC Database Search


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MMsINC code: MMs03279030

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H19N3O2/c1-5-12-10(2)20-17(19)13(9-18)16(12)11-6-7-14(21-3)15(8-11)22-4/h6-8H,5H2,1-4H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.484 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.02603	SlogP: 3.09047	Reactive groups: 0

Topological Properties
Globularity: 0.224464	Sterimol/B1: 2.48396	Sterimol/B2: 2.85301	Sterimol/B3: 5.52556
Sterimol/B4: 7.64485	Sterimol/L: 14.2812

Surface and Volume Properties
Accessible surface: 531.834	Positive charged surface: 383.738	Negative charged surface: 147.441	Volume: 295.5
Hydrophobic surface: 361.655	Hydrophilic surface: 170.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.