MMsINC Database Search


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MMsINC code: MMs03330093

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)\C=[N+](\[O-])/C(C)(C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-17(2,15-7-5-4-6-8-15)18(19)13-14-9-11-16(20-3)12-10-14/h4-13H,1-3H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.374 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.29175	SlogP: 3.8712	Reactive groups: 0

Topological Properties
Globularity: 0.0729516	Sterimol/B1: 2.19338	Sterimol/B2: 2.81215	Sterimol/B3: 5.26936
Sterimol/B4: 5.75153	Sterimol/L: 16.2667

Surface and Volume Properties
Accessible surface: 522.997	Positive charged surface: 320.215	Negative charged surface: 202.782	Volume: 279.25
Hydrophobic surface: 467.585	Hydrophilic surface: 55.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.