MMsINC Database Search


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MMsINC code: MMs03641200

Type: Neutral
Formula: C₂₅H₂₃N₂+

SMILES:

[n+]1-2cc(n(c1CCc1c-2cccc1)-c1ccc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C25H23N2/c1-18-12-14-22(19(2)16-18)27-24(20-8-4-3-5-9-20)17-26-23-11-7-6-10-21(23)13-15-25(26)27/h3-12,14,16-17H,13,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.103 kcal/mol

Physical Properties
Molecular Weight: 351.473 g/mol	logS: -6.48074	SlogP: 5.13638	Reactive groups: 0

Topological Properties
Globularity: 0.0975476	Sterimol/B1: 2.55382	Sterimol/B2: 3.59005	Sterimol/B3: 4.82521
Sterimol/B4: 10.0823	Sterimol/L: 15.6985

Surface and Volume Properties
Accessible surface: 611.159	Positive charged surface: 378.862	Negative charged surface: 232.297	Volume: 368.5
Hydrophobic surface: 588.153	Hydrophilic surface: 23.006

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.