MMsINC Database Search


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MMsINC code: MMs03231572

Type: Neutral
Formula: C₂₅H₂₁N₂+

SMILES:

[n+]1(CC=C)c(cc(cc1-c1ncccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N2/c1-2-17-27-24(21-13-7-4-8-14-21)18-22(20-11-5-3-6-12-20)19-25(27)23-15-9-10-16-26-23/h2-16,18-19H,1,17H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.391 kcal/mol

Physical Properties
Molecular Weight: 349.457 g/mol	logS: -6.41999	SlogP: 5.8225	Reactive groups: 0

Topological Properties
Globularity: 0.0512586	Sterimol/B1: 2.46958	Sterimol/B2: 4.19946	Sterimol/B3: 6.38723
Sterimol/B4: 8.12535	Sterimol/L: 14.7898

Surface and Volume Properties
Accessible surface: 598.317	Positive charged surface: 329.153	Negative charged surface: 257.765	Volume: 359.5
Hydrophobic surface: 552.391	Hydrophilic surface: 45.926

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

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Ions/Tautomers related molecules: no related molecules available.