MMsINC Database Search


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MMsINC code: MMs01535233

Type: Neutral
Formula: C₁₁H₁₉N₂+

SMILES:

[NH2+]1CCCCCC1c1n(ccc1)C

InChI:

InChI=1/C11H18N2/c1-13-9-5-7-11(13)10-6-3-2-4-8-12-10/h5,7,9-10,12H,2-4,6,8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.28706 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -0.54706	SlogP: 1.6583	Reactive groups: 0

Topological Properties
Globularity: 0.223172	Sterimol/B1: 1.97918	Sterimol/B2: 3.26108	Sterimol/B3: 4.48152
Sterimol/B4: 5.88825	Sterimol/L: 11.4687

Surface and Volume Properties
Accessible surface: 401.694	Positive charged surface: 317.99	Negative charged surface: 83.7036	Volume: 205
Hydrophobic surface: 347.631	Hydrophilic surface: 54.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01535234
ENAMINE-ZINC04218309