MMsINC Database Search


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MMsINC code: MMs00316043

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

o1cccc1CNc1nc(N2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O2/c1-2-6-15-14(5-1)16(21-7-10-22-11-8-21)20-17(19-15)18-12-13-4-3-9-23-13/h1-6,9H,7-8,10-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1357 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.58224	SlogP: 2.9379	Reactive groups: 0

Topological Properties
Globularity: 0.0783146	Sterimol/B1: 3.38857	Sterimol/B2: 3.55624	Sterimol/B3: 3.59934
Sterimol/B4: 8.49491	Sterimol/L: 14.7213

Surface and Volume Properties
Accessible surface: 570.339	Positive charged surface: 391.856	Negative charged surface: 175.439	Volume: 298.875
Hydrophobic surface: 481.661	Hydrophilic surface: 88.678

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.