MMsINC Database Search


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MMsINC code: MMs00607021

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1c2c(n(c1)Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C18H16N2O2/c1-14-5-4-6-15(11-14)12-19-13-16(9-10-20(21)22)17-7-2-3-8-18(17)19/h2-11,13H,12H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7975 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.81745	SlogP: 4.51182	Reactive groups: 1

Topological Properties
Globularity: 0.103172	Sterimol/B1: 2.50102	Sterimol/B2: 4.91669	Sterimol/B3: 5.63818
Sterimol/B4: 5.66107	Sterimol/L: 15.1162

Surface and Volume Properties
Accessible surface: 536.765	Positive charged surface: 262.883	Negative charged surface: 267.993	Volume: 290.5
Hydrophobic surface: 428.45	Hydrophilic surface: 108.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.