MMsINC Database Search


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MMsINC code: MMs03871168

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(cc1C(=O)NCCc1ncccc1)cccc2

InChI:

InChI=1/C16H14N2O2/c19-16(18-10-8-13-6-3-4-9-17-13)15-11-12-5-1-2-7-14(12)20-15/h1-7,9,11H,8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8402 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.85341	SlogP: 2.80027	Reactive groups: 0

Topological Properties
Globularity: 0.0186826	Sterimol/B1: 2.78065	Sterimol/B2: 3.04674	Sterimol/B3: 4.0367
Sterimol/B4: 4.07357	Sterimol/L: 18.3212

Surface and Volume Properties
Accessible surface: 529.882	Positive charged surface: 325.102	Negative charged surface: 198.937	Volume: 260.5
Hydrophobic surface: 463.608	Hydrophilic surface: 66.274

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.