MMsINC Database Search


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MMsINC code: MMs01649723

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1OC)C(CN)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H19N3O2/c1-21-15-8-7-11(9-16(15)22-2)12(10-18)17-19-13-5-3-4-6-14(13)20-17/h3-9,12H,10,18H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4535 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.10601	SlogP: 2.6707	Reactive groups: 0

Topological Properties
Globularity: 0.230867	Sterimol/B1: 2.08539	Sterimol/B2: 3.88207	Sterimol/B3: 5.09677
Sterimol/B4: 8.05937	Sterimol/L: 14.1903

Surface and Volume Properties
Accessible surface: 566.511	Positive charged surface: 410.651	Negative charged surface: 155.86	Volume: 292.875
Hydrophobic surface: 453.262	Hydrophilic surface: 113.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.