MMsINC Database Search


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MMsINC code: MMs02688992

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1C(=O)N\N=C\c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H18N2O2/c1-14-10-11-18(19(12-14)24-2)20(23)22-21-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-13H,1-2H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.631 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.94033	SlogP: 3.92072	Reactive groups: 0

Topological Properties
Globularity: 0.00415351	Sterimol/B1: 2.189	Sterimol/B2: 2.58973	Sterimol/B3: 3.69556
Sterimol/B4: 6.69843	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 591.347	Positive charged surface: 365.837	Negative charged surface: 215.222	Volume: 313.875
Hydrophobic surface: 525.634	Hydrophilic surface: 65.713

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.