MMsINC Database Search


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MMsINC code: MMs01289742

Type: Neutral
Formula: C₂₀H₁₅N₂+

SMILES:

[n+]1(c2-c3c4c(-c2nc2c1cccc2)cccc4ccc3)CC

InChI:

InChI=1/C20H15N2/c1-2-22-17-12-4-3-11-16(17)21-19-14-9-5-7-13-8-6-10-15(18(13)14)20(19)22/h3-12H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.316 kcal/mol

Physical Properties
Molecular Weight: 283.354 g/mol	logS: -5.90365	SlogP: 4.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0263992	Sterimol/B1: 2.04397	Sterimol/B2: 2.5586	Sterimol/B3: 3.42812
Sterimol/B4: 7.83719	Sterimol/L: 14.1531

Surface and Volume Properties
Accessible surface: 492.728	Positive charged surface: 276.867	Negative charged surface: 195.507	Volume: 282.25
Hydrophobic surface: 427.727	Hydrophilic surface: 65.001

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: 0

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Ions/Tautomers related molecules: no related molecules available.