MMsINC Database Search


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MMsINC code: MMs00519488

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[nH+]1c2c(cccc2)c(N2CCCCC2)cc1-c1ccccc1

InChI:

InChI=1/C20H20N2/c1-3-9-16(10-4-1)19-15-20(22-13-7-2-8-14-22)17-11-5-6-12-18(17)21-19/h1,3-6,9-12,15H,2,7-8,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7908 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -5.02577	SlogP: 4.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0953505	Sterimol/B1: 2.95992	Sterimol/B2: 3.5461	Sterimol/B3: 3.75128
Sterimol/B4: 8.17701	Sterimol/L: 15.2918

Surface and Volume Properties
Accessible surface: 550.115	Positive charged surface: 370.275	Negative charged surface: 174.914	Volume: 307.625
Hydrophobic surface: 518.556	Hydrophilic surface: 31.559

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00519489
CHEMBLOCK-ZINC01423111