MMsINC Database Search


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MMsINC code: MMs02200212

Type: Neutral
Formula: C₂₂H₂₂N₂O+2

SMILES:

O(CC[n+]1cc2c(cccc2)cc1)CC[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C22H22N2O/c1-3-7-21-17-23(11-9-19(21)5-1)13-15-25-16-14-24-12-10-20-6-2-4-8-22(20)18-24/h1-12,17-18H,13-16H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.335 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.30058	SlogP: 3.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0474687	Sterimol/B1: 2.4164	Sterimol/B2: 3.34234	Sterimol/B3: 4.94365
Sterimol/B4: 5.54301	Sterimol/L: 20.1194

Surface and Volume Properties
Accessible surface: 636.298	Positive charged surface: 431.931	Negative charged surface: 183.802	Volume: 340.25
Hydrophobic surface: 567.625	Hydrophilic surface: 68.673

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