MMsINC Database Search


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MMsINC code: MMs02706061

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(Nc1ccccc1N1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H19N3O3/c22-18(14-8-2-4-10-16(14)21(23)24)19-15-9-3-5-11-17(15)20-12-6-1-7-13-20/h2-5,8-11H,1,6-7,12-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.533 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.82666	SlogP: 3.8374	Reactive groups: 0

Topological Properties
Globularity: 0.172314	Sterimol/B1: 2.49073	Sterimol/B2: 4.38373	Sterimol/B3: 6.72715
Sterimol/B4: 7.29852	Sterimol/L: 13.5417

Surface and Volume Properties
Accessible surface: 557.619	Positive charged surface: 332.105	Negative charged surface: 225.514	Volume: 306.75
Hydrophobic surface: 462.96	Hydrophilic surface: 94.659

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