MMsINC Database Search


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MMsINC code: MMs01038489

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

o1nc(nc1CCC(=O)N1CCN(CC1)C)-c1ccccc1C

InChI:

InChI=1/C17H22N4O2/c1-13-5-3-4-6-14(13)17-18-15(23-19-17)7-8-16(22)21-11-9-20(2)10-12-21/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9944 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.68791	SlogP: 1.75159	Reactive groups: 0

Topological Properties
Globularity: 0.0549085	Sterimol/B1: 2.35144	Sterimol/B2: 3.26274	Sterimol/B3: 4.9802
Sterimol/B4: 5.71244	Sterimol/L: 17.939

Surface and Volume Properties
Accessible surface: 587.606	Positive charged surface: 429.994	Negative charged surface: 157.611	Volume: 309.25
Hydrophobic surface: 519.209	Hydrophilic surface: 68.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01038490
CHEMDIV-ZINC06810805