MMsINC Database Search


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MMsINC code: MMs02768357

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

Oc1ccc(\N=C\c2ccc(N3CCCCC3)cc2)cc1

InChI:

InChI=1/C18H20N2O/c21-18-10-6-16(7-11-18)19-14-15-4-8-17(9-5-15)20-12-2-1-3-13-20/h4-11,14,21H,1-3,12-13H2/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.544 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.62923	SlogP: 4.1331	Reactive groups: 0

Topological Properties
Globularity: 0.022102	Sterimol/B1: 2.12114	Sterimol/B2: 2.40675	Sterimol/B3: 3.99995
Sterimol/B4: 5.37504	Sterimol/L: 18.8097

Surface and Volume Properties
Accessible surface: 556.682	Positive charged surface: 377.201	Negative charged surface: 179.481	Volume: 287.625
Hydrophobic surface: 478.149	Hydrophilic surface: 78.533

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.