MMsINC Database Search


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MMsINC code: MMs00278944

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1ccc(cc1\N=C\C=C\c1cc([N+](=O)[O-])ccc1)C(C)(C)C

InChI:

InChI=1/C19H20N2O3/c1-19(2,3)15-9-10-18(22)17(13-15)20-11-5-7-14-6-4-8-16(12-14)21(23)24/h4-13,22H,1-3H3/b7-5+,20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.069 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -6.2633	SlogP: 5.0136	Reactive groups: 0

Topological Properties
Globularity: 0.033792	Sterimol/B1: 3.09781	Sterimol/B2: 3.82792	Sterimol/B3: 3.91281
Sterimol/B4: 6.72277	Sterimol/L: 18.1335

Surface and Volume Properties
Accessible surface: 604.515	Positive charged surface: 321.862	Negative charged surface: 282.653	Volume: 319.5
Hydrophobic surface: 400.696	Hydrophilic surface: 203.819

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.