MMsINC Database Search


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MMsINC code: MMs01239404

Type: Neutral
Formula: C₂₀H₁₅N₂+

SMILES:

[n+]12c(nc(cc1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C20H15N2/c1-3-9-16(10-4-1)18-15-19(17-11-5-2-6-12-17)22-14-8-7-13-20(22)21-18/h1-15H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.707 kcal/mol

Physical Properties
Molecular Weight: 283.354 g/mol	logS: -6.6719	SlogP: 4.1543	Reactive groups: 0

Topological Properties
Globularity: 0.0235289	Sterimol/B1: 2.72364	Sterimol/B2: 2.97296	Sterimol/B3: 4.28071
Sterimol/B4: 7.66858	Sterimol/L: 14.5978

Surface and Volume Properties
Accessible surface: 521.335	Positive charged surface: 280.744	Negative charged surface: 232.979	Volume: 286.125
Hydrophobic surface: 487.195	Hydrophilic surface: 34.14

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.