MMsINC Database Search


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MMsINC code: MMs03002295

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C16H22N2O3/c1-3-4-5-6-13(2)17-16(19)12-9-14-7-10-15(11-8-14)18(20)21/h7-13H,3-6H2,1-2H3,(H,17,19)/b12-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0499 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -5.22891	SlogP: 3.693	Reactive groups: 0

Topological Properties
Globularity: 0.0468997	Sterimol/B1: 2.40672	Sterimol/B2: 3.20397	Sterimol/B3: 3.54958
Sterimol/B4: 8.41072	Sterimol/L: 18.5163

Surface and Volume Properties
Accessible surface: 583.229	Positive charged surface: 338.684	Negative charged surface: 244.545	Volume: 295.5
Hydrophobic surface: 421.38	Hydrophilic surface: 161.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.