MMsINC Database Search


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MMsINC code: MMs03231444

Type: Neutral
Formula: C₂₅H₂₂N₂+2

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)C(C[n+]1ccc(cc1)-c1ccccc1)=C

InChI:

InChI=1/C25H22N2/c1-21(27-18-14-25(15-19-27)23-10-6-3-7-11-23)20-26-16-12-24(13-17-26)22-8-4-2-5-9-22/h2-19H,1,20H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.482 kcal/mol

Physical Properties
Molecular Weight: 350.465 g/mol	logS: -5.81672	SlogP: 5.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0297233	Sterimol/B1: 2.21015	Sterimol/B2: 2.3046	Sterimol/B3: 4.54741
Sterimol/B4: 9.46323	Sterimol/L: 18.6612

Surface and Volume Properties
Accessible surface: 643.145	Positive charged surface: 362.131	Negative charged surface: 258.86	Volume: 368
Hydrophobic surface: 565.837	Hydrophilic surface: 77.308

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: 1

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Ions/Tautomers related molecules: no related molecules available.