MMsINC Database Search


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MMsINC code: MMs00329016

Type: Neutral
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH3+]Cc1ccc(cc1)C[NH+]1CCCCCC1

InChI:

InChI=1/C14H22N2/c15-11-13-5-7-14(8-6-13)12-16-9-3-1-2-4-10-16/h5-8H,1-4,9-12,15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7019 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.82839	SlogP: 0.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0780645	Sterimol/B1: 2.45681	Sterimol/B2: 3.22744	Sterimol/B3: 4.46087
Sterimol/B4: 4.65506	Sterimol/L: 15.2312

Surface and Volume Properties
Accessible surface: 476.823	Positive charged surface: 396.262	Negative charged surface: 80.5603	Volume: 253.125
Hydrophobic surface: 373.987	Hydrophilic surface: 102.836

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

MMs00329017
ASINEX-ZINC04384347