MMsINC Database Search


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MMsINC code: MMs00623462

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[nH+]1c2c(n(c1)CCC1CCCCC1)cccc2

InChI:

InChI=1/C15H20N2/c1-2-6-13(7-3-1)10-11-17-12-16-14-8-4-5-9-15(14)17/h4-5,8-9,12-13H,1-3,6-7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9461 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -4.67724	SlogP: 3.6922	Reactive groups: 0

Topological Properties
Globularity: 0.0668366	Sterimol/B1: 3.18914	Sterimol/B2: 3.29757	Sterimol/B3: 3.45572
Sterimol/B4: 5.75833	Sterimol/L: 14.9967

Surface and Volume Properties
Accessible surface: 481.168	Positive charged surface: 376.001	Negative charged surface: 105.168	Volume: 252.875
Hydrophobic surface: 412.518	Hydrophilic surface: 68.65

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

MMs00623463
CHEMBRIDGE-ZINC00462495