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MMsINC code: MMs03378215

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCC[N+]([O-])(C)C)ccc1

InChI:

InChI=1/C19H22N4O3/c1-23(2,26)13-6-5-12-20-19-14-8-3-4-9-15(14)21-16-10-7-11-17(18(16)19)22(24)25/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.366 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -5.04151	SlogP: 4.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0568361	Sterimol/B1: 2.22581	Sterimol/B2: 5.01197	Sterimol/B3: 5.40489
Sterimol/B4: 6.90345	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 599.745	Positive charged surface: 374.419	Negative charged surface: 215.079	Volume: 338
Hydrophobic surface: 477.318	Hydrophilic surface: 122.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.