MMsINC Database Search


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MMsINC code: MMs00770614

Type: Neutral
Formula: C₂₈H₂₂N₂+2

SMILES:

[n+]1(c2c(cccc2)c(c2c1cccc2)-c1c2c([n+](c3c1cccc3)C)cccc2)C

InChI:

InChI=1/C28H22N2/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28/h3-18H,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.549 kcal/mol

Physical Properties
Molecular Weight: 386.498 g/mol	logS: -8.42094	SlogP: 6.3338	Reactive groups: 0

Topological Properties
Globularity: 0.350003	Sterimol/B1: 4.78061	Sterimol/B2: 4.78414	Sterimol/B3: 4.79918
Sterimol/B4: 4.8061	Sterimol/L: 14.0231

Surface and Volume Properties
Accessible surface: 622.854	Positive charged surface: 386.257	Negative charged surface: 234.497	Volume: 389.625
Hydrophobic surface: 563.033	Hydrophilic surface: 59.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.