MMsINC Database Search


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MMsINC code: MMs00927568

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(=O)N=C1\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H16N2O2/c1-20(2)14-10-7-13(8-11-14)9-12-17-19-18(21)15-5-3-4-6-16(15)22-17/h3-12H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1146 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.94839	SlogP: 3.3971	Reactive groups: 0

Topological Properties
Globularity: 0.00348352	Sterimol/B1: 2.51326	Sterimol/B2: 2.51458	Sterimol/B3: 3.84722
Sterimol/B4: 5.03657	Sterimol/L: 18.6321

Surface and Volume Properties
Accessible surface: 551.667	Positive charged surface: 343.533	Negative charged surface: 208.135	Volume: 290.25
Hydrophobic surface: 477.617	Hydrophilic surface: 74.05

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.