MMsINC Database Search


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MMsINC code: MMs02285365

Type: Neutral
Formula: C₂₂H₃₃N₂+

SMILES:

[NH+](Cc1ccc(N(CC)CC)cc1)(Cc1ccccc1)CCCC

InChI:

InChI=1/C22H32N2/c1-4-7-17-23(18-20-11-9-8-10-12-20)19-21-13-15-22(16-14-21)24(5-2)6-3/h8-16H,4-7,17-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7773 kcal/mol

Physical Properties
Molecular Weight: 325.52 g/mol	logS: -4.62587	SlogP: 4.4508	Reactive groups: 0

Topological Properties
Globularity: 0.174472	Sterimol/B1: 2.54487	Sterimol/B2: 3.90519	Sterimol/B3: 5.51995
Sterimol/B4: 11.0036	Sterimol/L: 15.131

Surface and Volume Properties
Accessible surface: 667.793	Positive charged surface: 480.226	Negative charged surface: 187.567	Volume: 379.625
Hydrophobic surface: 581.542	Hydrophilic surface: 86.251

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

MMs02285366
NCID-ZINC01644117