MMsINC Database Search


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MMsINC code: MMs03419896

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1ccc(cc1\N=C\C=C/c1ccccc1[N+](=O)[O-])C(C)(C)C

InChI:

InChI=1/C19H20N2O3/c1-19(2,3)15-10-11-18(22)16(13-15)20-12-6-8-14-7-4-5-9-17(14)21(23)24/h4-13,22H,1-3H3/b8-6-,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.15 kcal/mol

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

Topological Properties
Globularity: 0.139987	Sterimol/B1: 3.12612	Sterimol/B2: 4.00536	Sterimol/B3: 4.29405
Sterimol/B4: 7.62606	Sterimol/L: 14.3242

Surface and Volume Properties
Accessible surface: 564.286	Positive charged surface: 313.129	Negative charged surface: 251.157	Volume: 319.375
Hydrophobic surface: 385.465	Hydrophilic surface: 178.821

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.