MMsINC Database Search


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MMsINC code: MMs03014725

Type: Neutral
Formula: C₂₂H₂₂NO+

SMILES:

O=C(C[n+]1cc(ccc1C)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H22NO/c1-3-18-10-9-17(2)23(15-18)16-22(24)21-13-11-20(12-14-21)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.69 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -5.51107	SlogP: 4.66119	Reactive groups: 0

Topological Properties
Globularity: 0.0609107	Sterimol/B1: 2.32065	Sterimol/B2: 3.60569	Sterimol/B3: 3.69131
Sterimol/B4: 7.67517	Sterimol/L: 18.6726

Surface and Volume Properties
Accessible surface: 610.387	Positive charged surface: 342.436	Negative charged surface: 255.909	Volume: 339.25
Hydrophobic surface: 549.261	Hydrophilic surface: 61.126

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.