MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03242105

Type: Neutral
Formula: C₂₂H₁₆NO+

SMILES:

[o+]1c(cc(cc1-c1cccnc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.395 kcal/mol

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

Topological Properties
Globularity: 1.08358e-06	Sterimol/B1: 2.10189	Sterimol/B2: 2.10303	Sterimol/B3: 6.5034
Sterimol/B4: 7.85262	Sterimol/L: 14.7432

Surface and Volume Properties
Accessible surface: 567.418	Positive charged surface: 288.221	Negative charged surface: 257.055	Volume: 317
Hydrophobic surface: 535.644	Hydrophilic surface: 31.774

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.