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MMsINC code: MMs03193366

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)CNC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N4O4/c23-17-2-1-11-21(17)15-7-3-13(4-8-15)12-19-18(24)20-14-5-9-16(10-6-14)22(25)26/h3-10H,1-2,11-12H2,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5091 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.31495	SlogP: 3.3097	Reactive groups: 0

Topological Properties
Globularity: 0.0296037	Sterimol/B1: 2.24776	Sterimol/B2: 3.78716	Sterimol/B3: 3.93957
Sterimol/B4: 4.85774	Sterimol/L: 20.8561

Surface and Volume Properties
Accessible surface: 618.074	Positive charged surface: 353.36	Negative charged surface: 264.714	Volume: 320.375
Hydrophobic surface: 429.474	Hydrophilic surface: 188.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.