MMsINC Database Search


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MMsINC code: MMs01485719

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O4/c1-11-9-12(2)17(13(3)10-11)19-18(21)14(4)24-16-7-5-15(6-8-16)20(22)23/h5-10,14H,1-4H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.426 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.34399	SlogP: 3.92606	Reactive groups: 0

Topological Properties
Globularity: 0.0387827	Sterimol/B1: 3.30237	Sterimol/B2: 3.40648	Sterimol/B3: 3.47107
Sterimol/B4: 5.71321	Sterimol/L: 18.6327

Surface and Volume Properties
Accessible surface: 582.911	Positive charged surface: 308.745	Negative charged surface: 274.166	Volume: 314.875
Hydrophobic surface: 449.903	Hydrophilic surface: 133.008

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