MMsINC Database Search


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MMsINC code: MMs00303905

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C18H16N2O2/c1-2-20-17(12-9-13-7-10-14(21)11-8-13)19-16-6-4-3-5-15(16)18(20)22/h3-12,21H,2H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3211 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.32444	SlogP: 3.6113	Reactive groups: 0

Topological Properties
Globularity: 0.0180202	Sterimol/B1: 2.08047	Sterimol/B2: 2.43898	Sterimol/B3: 3.45755
Sterimol/B4: 8.23109	Sterimol/L: 16.7886

Surface and Volume Properties
Accessible surface: 540.923	Positive charged surface: 311.205	Negative charged surface: 229.719	Volume: 285.75
Hydrophobic surface: 426.136	Hydrophilic surface: 114.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.