MMsINC Database Search


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MMsINC code: MMs00588132

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCCC1C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-9-7-8-14-24(16)22(25)19-15-21(17-10-3-2-4-11-17)23-20-13-6-5-12-18(19)20/h2-6,10-13,15-16H,7-9,14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.895 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.4901	SlogP: 4.9164	Reactive groups: 0

Topological Properties
Globularity: 0.110085	Sterimol/B1: 2.38109	Sterimol/B2: 5.43763	Sterimol/B3: 5.90626
Sterimol/B4: 7.31769	Sterimol/L: 14.8431

Surface and Volume Properties
Accessible surface: 582.848	Positive charged surface: 356.096	Negative charged surface: 216.201	Volume: 335.625
Hydrophobic surface: 531.908	Hydrophilic surface: 50.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.