MMsINC Database Search


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MMsINC code: MMs03486356

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CC(O)CN1CCCCC1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O4/c1-12-4-2-3-9-16(12)10-14(18)11-21-15-7-5-13(6-8-15)17(19)20/h5-8,12,14,18H,2-4,9-11H2,1H3/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8073 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.0022	SlogP: 2.2089	Reactive groups: 0

Topological Properties
Globularity: 0.0445874	Sterimol/B1: 2.18064	Sterimol/B2: 3.03337	Sterimol/B3: 3.85811
Sterimol/B4: 6.49875	Sterimol/L: 17.9633

Surface and Volume Properties
Accessible surface: 546.472	Positive charged surface: 340.186	Negative charged surface: 206.286	Volume: 283.75
Hydrophobic surface: 400.991	Hydrophilic surface: 145.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03486357
PUBCHEM-ZINC06007995