MMsINC Database Search


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MMsINC code: MMs01084506

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)CCC

InChI:

InChI=1/C18H18N2O/c1-2-8-17-19-16-12-7-6-11-15(16)18(21)20(17)13-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4047 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.57771	SlogP: 4.4391	Reactive groups: 0

Topological Properties
Globularity: 0.128641	Sterimol/B1: 2.41417	Sterimol/B2: 3.43708	Sterimol/B3: 3.97298
Sterimol/B4: 10.0262	Sterimol/L: 13.1708

Surface and Volume Properties
Accessible surface: 516.657	Positive charged surface: 319.366	Negative charged surface: 197.29	Volume: 283.25
Hydrophobic surface: 452.984	Hydrophilic surface: 63.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.