MMsINC Database Search


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MMsINC code: MMs00692938

Type: Neutral
Formula: C₂₂H₂₁N₂+

SMILES:

[NH3+]CCc1c2c(n(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c23-16-15-20-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)22(20)17-9-3-1-4-10-17/h1-14H,15-16,23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7243 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -5.48983	SlogP: 4.08187	Reactive groups: 0

Topological Properties
Globularity: 0.131189	Sterimol/B1: 2.56816	Sterimol/B2: 3.52283	Sterimol/B3: 3.72784
Sterimol/B4: 11.3451	Sterimol/L: 14.0801

Surface and Volume Properties
Accessible surface: 568.505	Positive charged surface: 370.856	Negative charged surface: 193.149	Volume: 334.125
Hydrophobic surface: 489.079	Hydrophilic surface: 79.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00692939
CHEMBRIDGE-ZINC01233067