MMsINC Database Search


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MMsINC code: MMs01175870

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[NH2+](Cc1n(c2c(c1)cccc2)C)C1CCCCC1

InChI:

InChI=1/C16H22N2/c1-18-15(11-13-7-5-6-10-16(13)18)12-17-14-8-3-2-4-9-14/h5-7,10-11,14,17H,2-4,8-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4218 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.90896	SlogP: 3.2	Reactive groups: 0

Topological Properties
Globularity: 0.0539038	Sterimol/B1: 2.02498	Sterimol/B2: 3.20623	Sterimol/B3: 3.53381
Sterimol/B4: 6.43816	Sterimol/L: 15.9207

Surface and Volume Properties
Accessible surface: 506.903	Positive charged surface: 377.204	Negative charged surface: 124.379	Volume: 271.5
Hydrophobic surface: 481.426	Hydrophilic surface: 25.477

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01175871
COMGENEX-ZINC05331214