MMsINC Database Search


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MMsINC code: MMs02709354

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C20H24N2O3/c1-15(17-10-12-18(13-11-17)22(24)25)19(23)21(20(2,3)4)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=284.97 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.22802	SlogP: 4.792	Reactive groups: 0

Topological Properties
Globularity: 0.135039	Sterimol/B1: 2.96397	Sterimol/B2: 3.62018	Sterimol/B3: 4.06787
Sterimol/B4: 8.39432	Sterimol/L: 15.34

Surface and Volume Properties
Accessible surface: 566.82	Positive charged surface: 300.464	Negative charged surface: 266.356	Volume: 332.5
Hydrophobic surface: 418.24	Hydrophilic surface: 148.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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.