MMsINC Database Search


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MMsINC code: MMs02146408

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C(Nc1ccccc1C(CC)C)c1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C19H19N3O3/c1-3-12(2)14-8-4-5-9-15(14)21-19(23)16-11-13-7-6-10-17(22(24)25)18(13)20-16/h4-12,20H,3H2,1-2H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2755 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -6.29405	SlogP: 4.8419	Reactive groups: 0

Topological Properties
Globularity: 0.053419	Sterimol/B1: 2.08861	Sterimol/B2: 2.37971	Sterimol/B3: 5.00788
Sterimol/B4: 8.79282	Sterimol/L: 15.8431

Surface and Volume Properties
Accessible surface: 592.053	Positive charged surface: 300.067	Negative charged surface: 285.962	Volume: 319.125
Hydrophobic surface: 431.006	Hydrophilic surface: 161.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.