MMsINC Database Search


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MMsINC code: MMs01407730

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H20N2O4/c1-14(11-12-15-7-3-2-4-8-15)19-18(21)13-24-17-10-6-5-9-16(17)20(22)23/h2-10,14H,11-13H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6226 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.75641	SlogP: 3.11107	Reactive groups: 0

Topological Properties
Globularity: 0.0535451	Sterimol/B1: 2.20905	Sterimol/B2: 2.47511	Sterimol/B3: 5.27577
Sterimol/B4: 7.69672	Sterimol/L: 18.1424

Surface and Volume Properties
Accessible surface: 606.408	Positive charged surface: 337.553	Negative charged surface: 268.855	Volume: 319.625
Hydrophobic surface: 474.127	Hydrophilic surface: 132.281

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.