MMsINC Database Search


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MMsINC code: MMs01777711

Type: Neutral
Formula: C₁₆H₂₇N₃+2

SMILES:

[NH+](/CC[NH+](CC)CC)=C/1\Nc2c(CCC\1)cccc2

InChI:

InChI=1/C16H25N3/c1-3-19(4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)18-16/h5-6,8,10H,3-4,7,9,11-13H2,1-2H3,(H,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.902 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -2.45283	SlogP: -0.16143	Reactive groups: 0

Topological Properties
Globularity: 0.0723885	Sterimol/B1: 1.969	Sterimol/B2: 3.05292	Sterimol/B3: 5.34934
Sterimol/B4: 5.59686	Sterimol/L: 16.5588

Surface and Volume Properties
Accessible surface: 556.012	Positive charged surface: 421.046	Negative charged surface: 134.966	Volume: 294.25
Hydrophobic surface: 452.058	Hydrophilic surface: 103.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01777713
IBS-ZINC01827132