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MMsINC code: MMs01811615

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCC(O)=O

InChI:

InChI=1/C18H22N4O4/c23-16(24)9-10-19-17(25)13-7-5-12(6-8-13)11-22-18(26)14-3-1-2-4-15(14)20-21-22/h1-4,12-13H,5-11H2,(H,19,25)(H,23,24)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8393 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.59378	SlogP: 2.5384	Reactive groups: 0

Topological Properties
Globularity: 0.077541	Sterimol/B1: 2.75413	Sterimol/B2: 3.51023	Sterimol/B3: 3.90524
Sterimol/B4: 8.35608	Sterimol/L: 16.5336

Surface and Volume Properties
Accessible surface: 606.168	Positive charged surface: 380.872	Negative charged surface: 225.295	Volume: 331.125
Hydrophobic surface: 455.139	Hydrophilic surface: 151.029

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01811616
IBS-ZINC02235626