MMsINC Database Search


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MMsINC code: MMs01741432

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C18H20N2O3/c1-18(2,3)19(13-14-7-5-4-6-8-14)17(21)15-9-11-16(12-10-15)20(22)23/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=312.498 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.96478	SlogP: 4.3021	Reactive groups: 0

Topological Properties
Globularity: 0.0758351	Sterimol/B1: 2.5045	Sterimol/B2: 3.3347	Sterimol/B3: 4.03412
Sterimol/B4: 6.9402	Sterimol/L: 15.8722

Surface and Volume Properties
Accessible surface: 513.614	Positive charged surface: 263.615	Negative charged surface: 249.999	Volume: 295.875
Hydrophobic surface: 369.293	Hydrophilic surface: 144.321

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.