MMsINC Database Search


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MMsINC code: MMs00179737

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(N)ccc1

InChI:

InChI=1/C17H19N3O2/c1-12-19-16-7-2-3-8-17(16)20(12)10-14(21)11-22-15-6-4-5-13(18)9-15/h2-9,14,21H,10-11,18H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5845 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.05394	SlogP: 2.63322	Reactive groups: 0

Topological Properties
Globularity: 0.0703761	Sterimol/B1: 2.17566	Sterimol/B2: 3.47842	Sterimol/B3: 4.40925
Sterimol/B4: 8.31822	Sterimol/L: 16.9636

Surface and Volume Properties
Accessible surface: 558.167	Positive charged surface: 346.836	Negative charged surface: 211.332	Volume: 293.375
Hydrophobic surface: 435.238	Hydrophilic surface: 122.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.