MMsINC Database Search


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MMsINC code: MMs01485777

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O4/c1-2-3-4-14-5-7-15(8-6-14)19-18(21)13-24-17-11-9-16(10-12-17)20(22)23/h5-12H,2-4,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3936 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -6.2415	SlogP: 3.95487	Reactive groups: 0

Topological Properties
Globularity: 0.0225639	Sterimol/B1: 2.29553	Sterimol/B2: 3.72004	Sterimol/B3: 4.36463
Sterimol/B4: 4.66262	Sterimol/L: 22.3031

Surface and Volume Properties
Accessible surface: 627.245	Positive charged surface: 356.52	Negative charged surface: 270.725	Volume: 315.75
Hydrophobic surface: 466.015	Hydrophilic surface: 161.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.