MMsINC Database Search


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MMsINC code: MMs01890709

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O1CCN(Nc2c3c(nc4c2cccc4)cccc3)CC1

InChI:

InChI=1/C17H17N3O/c1-3-7-15-13(5-1)17(19-20-9-11-21-12-10-20)14-6-2-4-8-16(14)18-15/h1-8H,9-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.913 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.49934	SlogP: 3.0471	Reactive groups: 0

Topological Properties
Globularity: 0.105214	Sterimol/B1: 3.16687	Sterimol/B2: 3.44054	Sterimol/B3: 4.04028
Sterimol/B4: 7.62638	Sterimol/L: 13.4549

Surface and Volume Properties
Accessible surface: 481.464	Positive charged surface: 330.746	Negative charged surface: 143.543	Volume: 273.125
Hydrophobic surface: 426.916	Hydrophilic surface: 54.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.