MMsINC Database Search


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MMsINC code: MMs01289384

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N2O/c21-18(20-16-10-2-1-3-11-16)19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12H,13H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3476 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.07397	SlogP: 4.4279	Reactive groups: 0

Topological Properties
Globularity: 0.06016	Sterimol/B1: 3.26698	Sterimol/B2: 3.70921	Sterimol/B3: 4.61449
Sterimol/B4: 5.21189	Sterimol/L: 16.318

Surface and Volume Properties
Accessible surface: 529.982	Positive charged surface: 298.878	Negative charged surface: 221.548	Volume: 277.625
Hydrophobic surface: 464.562	Hydrophilic surface: 65.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.