MMsINC Database Search


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MMsINC code: MMs00382423

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

OCCNC(=O)c1ccc(N=Nc2ccc(cc2)C(=O)NCCO)cc1

InChI:

InChI=1/C18H20N4O4/c23-11-9-19-17(25)13-1-5-15(6-2-13)21-22-16-7-3-14(4-8-16)18(26)20-10-12-24/h1-8,23-24H,9-12H2,(H,19,25)(H,20,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7695 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -3.16486	SlogP: 1.5462	Reactive groups: 0

Topological Properties
Globularity: 0.00622067	Sterimol/B1: 2.37345	Sterimol/B2: 2.47953	Sterimol/B3: 3.0013
Sterimol/B4: 6.93075	Sterimol/L: 22.6834

Surface and Volume Properties
Accessible surface: 660.007	Positive charged surface: 432.878	Negative charged surface: 227.129	Volume: 337.375
Hydrophobic surface: 480.668	Hydrophilic surface: 179.339

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.