MMsINC Database Search


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MMsINC code: MMs00541454

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O1C(=CC(CC)C(C)C1N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H26N2O3/c1-3-15-13-18(16-7-9-17(10-8-16)21(22)23)24-19(14(15)2)20-11-5-4-6-12-20/h7-10,13-15,19H,3-6,11-12H2,1-2H3/t14-,15+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5724 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -4.73841	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0848163	Sterimol/B1: 2.33684	Sterimol/B2: 3.80851	Sterimol/B3: 3.8579
Sterimol/B4: 10.4708	Sterimol/L: 15.2946

Surface and Volume Properties
Accessible surface: 580.308	Positive charged surface: 360.665	Negative charged surface: 219.643	Volume: 327.75
Hydrophobic surface: 449.556	Hydrophilic surface: 130.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.