MMsINC Database Search


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MMsINC code: MMs02995061

Type: Neutral
Formula: C₂₂H₁₆NO+

SMILES:

[o+]1c(cc(cc1-c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16NO/c1-3-7-17(8-4-1)20-15-21(18-9-5-2-6-10-18)24-22(16-20)19-11-13-23-14-12-19/h1-16H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.573 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -7.21638	SlogP: 5.9567	Reactive groups: 0

Topological Properties
Globularity: 8.9344e-07	Sterimol/B1: 2.09957	Sterimol/B2: 2.10317	Sterimol/B3: 5.24525
Sterimol/B4: 8.72942	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 566.825	Positive charged surface: 291.419	Negative charged surface: 253.264	Volume: 316.625
Hydrophobic surface: 534.946	Hydrophilic surface: 31.879

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

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.