MMsINC Database Search


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MMsINC code: MMs00760763

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1cc(NCc2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19N3O3/c21-20(22)17-7-6-15(19-8-10-23-11-9-19)12-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.966 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.95836	SlogP: 3.3099	Reactive groups: 0

Topological Properties
Globularity: 0.0599751	Sterimol/B1: 3.53872	Sterimol/B2: 3.69521	Sterimol/B3: 3.73051
Sterimol/B4: 7.25699	Sterimol/L: 16.7146

Surface and Volume Properties
Accessible surface: 559.983	Positive charged surface: 347.643	Negative charged surface: 212.341	Volume: 295.875
Hydrophobic surface: 451.384	Hydrophilic surface: 108.599

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.