MMsINC Database Search


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MMsINC code: MMs00735218

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)CN(Cc1ccccc1[N+](=O)[O-])c1ccc(cc1)C)CC

InChI:

InChI=1/C18H20N2O4/c1-3-24-18(21)13-19(16-10-8-14(2)9-11-16)12-15-6-4-5-7-17(15)20(22)23/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.295 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.07972	SlogP: 3.73932	Reactive groups: 1

Topological Properties
Globularity: 0.165967	Sterimol/B1: 3.9733	Sterimol/B2: 4.15171	Sterimol/B3: 4.86019
Sterimol/B4: 9.16697	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 589.523	Positive charged surface: 335.849	Negative charged surface: 253.675	Volume: 317.5
Hydrophobic surface: 461.146	Hydrophilic surface: 128.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.