MMsINC Database Search


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MMsINC code: MMs01485624

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(C)(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.255 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.92805	SlogP: 3.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0315311	Sterimol/B1: 2.63636	Sterimol/B2: 3.01998	Sterimol/B3: 4.03492
Sterimol/B4: 7.35767	Sterimol/L: 17.5977

Surface and Volume Properties
Accessible surface: 578.72	Positive charged surface: 301.605	Negative charged surface: 277.114	Volume: 310.25
Hydrophobic surface: 410.65	Hydrophilic surface: 168.07

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.