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MMsINC code: MMs00819277

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(NCc1ccccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C18H19N3O3/c22-18(19-13-14-6-2-1-3-7-14)15-8-9-16(17(12-15)21(23)24)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11,13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.766 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.56893	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0603644	Sterimol/B1: 2.42204	Sterimol/B2: 3.61609	Sterimol/B3: 3.63593
Sterimol/B4: 7.77175	Sterimol/L: 16.3287

Surface and Volume Properties
Accessible surface: 583.136	Positive charged surface: 343.41	Negative charged surface: 239.726	Volume: 307.375
Hydrophobic surface: 450.785	Hydrophilic surface: 132.351

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.