MMsINC Database Search


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MMsINC code: MMs02505443

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C1/C(/CCCC12N=NCC2c1ccccc1)=C(/C)\c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16(17-9-4-2-5-10-17)19-13-8-14-22(21(19)25)20(15-23-24-22)18-11-6-3-7-12-18/h2-7,9-12,20H,8,13-15H2,1H3/b19-16+/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.658 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.86209	SlogP: 5.2015	Reactive groups: 1

Topological Properties
Globularity: 0.197465	Sterimol/B1: 2.11462	Sterimol/B2: 3.84114	Sterimol/B3: 6.63615
Sterimol/B4: 6.83454	Sterimol/L: 14.2856

Surface and Volume Properties
Accessible surface: 570.11	Positive charged surface: 339.149	Negative charged surface: 230.961	Volume: 331.25
Hydrophobic surface: 518.61	Hydrophilic surface: 51.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.