MMsINC Database Search


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MMsINC code: MMs02181213

Type: Neutral
Formula: C₁₄H₂₈N₂+2

SMILES:

[NH+](C)(C)C1C\C=C/CC([NH+](C)C)C\C=C/C1

InChI:

InChI=1/C14H26N2/c1-15(2)13-9-5-7-11-14(16(3)4)12-8-6-10-13/h5-8,13-14H,9-12H2,1-4H3/p+2/b7-5-,8-6-/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8543 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -0.0257	SlogP: -0.301	Reactive groups: 0

Topological Properties
Globularity: 0.112648	Sterimol/B1: 2.4438	Sterimol/B2: 3.64313	Sterimol/B3: 3.87654
Sterimol/B4: 4.61171	Sterimol/L: 14.2037

Surface and Volume Properties
Accessible surface: 468.794	Positive charged surface: 421.159	Negative charged surface: 47.6343	Volume: 272.375
Hydrophobic surface: 341.282	Hydrophilic surface: 127.512

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

MMs02181215
MDPI-ZINC03847704