MMsINC Database Search


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MMsINC code: MMs00629217

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O=C(N(CC(C)C)CC(C)C)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H24N2O3/c1-11(2)9-17(10-12(3)4)16(19)14-6-7-15(18(20)21)13(5)8-14/h6-8,11-12H,9-10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.708 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.83722	SlogP: 3.65742	Reactive groups: 0

Topological Properties
Globularity: 0.0634414	Sterimol/B1: 2.75572	Sterimol/B2: 2.96424	Sterimol/B3: 3.27484
Sterimol/B4: 8.09426	Sterimol/L: 14.5826

Surface and Volume Properties
Accessible surface: 523.211	Positive charged surface: 305.165	Negative charged surface: 218.046	Volume: 294.75
Hydrophobic surface: 352.879	Hydrophilic surface: 170.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.