MMsINC Database Search


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MMsINC code: MMs00742571

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C22H19N3O3/c1-3-24-20-9-5-4-7-17(20)18-13-15(11-12-21(18)24)23-22(26)16-8-6-10-19(14(16)2)25(27)28/h4-13H,3H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.484 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.66337	SlogP: 5.54972	Reactive groups: 0

Topological Properties
Globularity: 0.023665	Sterimol/B1: 2.43648	Sterimol/B2: 2.7736	Sterimol/B3: 3.85272
Sterimol/B4: 8.00016	Sterimol/L: 17.9006

Surface and Volume Properties
Accessible surface: 618.786	Positive charged surface: 317.749	Negative charged surface: 289.451	Volume: 349.75
Hydrophobic surface: 497.341	Hydrophilic surface: 121.445

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.