MMsINC Database Search


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MMsINC code: MMs00716279

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C17H24N2O3/c1-5-13(3)18(14(4)6-2)17(20)12-9-15-7-10-16(11-8-15)19(21)22/h7-14H,5-6H2,1-4H3/b12-9+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.408 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -4.43345	SlogP: 4.0336	Reactive groups: 0

Topological Properties
Globularity: 0.122462	Sterimol/B1: 2.27614	Sterimol/B2: 2.97437	Sterimol/B3: 4.88022
Sterimol/B4: 7.1488	Sterimol/L: 16.2925

Surface and Volume Properties
Accessible surface: 539.813	Positive charged surface: 285.75	Negative charged surface: 254.063	Volume: 309.625
Hydrophobic surface: 362.969	Hydrophilic surface: 176.844

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

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.