MMsINC Database Search


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MMsINC code: MMs01664760

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(Nc1ccccc1CC)C

InChI:

InChI=1/C17H19N3O3/c1-3-13-7-4-5-10-16(13)18-12(2)17(21)19-14-8-6-9-15(11-14)20(22)23/h4-12,18H,3H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.331 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.9709	SlogP: 3.59627	Reactive groups: 0

Topological Properties
Globularity: 0.0674567	Sterimol/B1: 2.06451	Sterimol/B2: 2.52665	Sterimol/B3: 4.94673
Sterimol/B4: 6.77308	Sterimol/L: 17.5424

Surface and Volume Properties
Accessible surface: 567.395	Positive charged surface: 298.358	Negative charged surface: 269.038	Volume: 301.625
Hydrophobic surface: 406.838	Hydrophilic surface: 160.557

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.