MMsINC Database Search


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MMsINC code: MMs00070961

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O1CCN(CC1)C/1=CCC\C\1=C/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H19N3O/c1-2-6-15-14(5-1)18-17(19-15)12-13-4-3-7-16(13)20-8-10-21-11-9-20/h1-2,5-7,12H,3-4,8-11H2,(H,18,19)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1625 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.79879	SlogP: 2.9562	Reactive groups: 0

Topological Properties
Globularity: 0.0487903	Sterimol/B1: 3.3132	Sterimol/B2: 3.34484	Sterimol/B3: 3.44035
Sterimol/B4: 6.19517	Sterimol/L: 15.8723

Surface and Volume Properties
Accessible surface: 529.023	Positive charged surface: 388.464	Negative charged surface: 140.559	Volume: 283
Hydrophobic surface: 457.152	Hydrophilic surface: 71.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.