MMsINC Database Search


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MMsINC code: MMs02709361

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(N(C(C)C)C(C)C)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O3/c1-10(2)16(11(3)4)15(18)12(5)13-6-8-14(9-7-13)17(19)20/h6-12H,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7635 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.78733	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 0.172995	Sterimol/B1: 2.36309	Sterimol/B2: 2.49033	Sterimol/B3: 5.55826
Sterimol/B4: 6.0777	Sterimol/L: 14.1414

Surface and Volume Properties
Accessible surface: 511.856	Positive charged surface: 281.096	Negative charged surface: 230.759	Volume: 276.75
Hydrophobic surface: 331.893	Hydrophilic surface: 179.963

Pharmacophoric Properties
Hydrogen bond donors: 0	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.