MMsINC Database Search


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MMsINC code: MMs00711722

Type: Tautomer
Formula: C₁₄H₂₆N₂+2

SMILES:

[NH+](CC(C)c1ccccc1)(CC[NH+](C)C)C

InChI:

InChI=1/C14H24N2/c1-13(14-8-6-5-7-9-14)12-16(4)11-10-15(2)3/h5-9,13H,10-12H2,1-4H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4434 kcal/mol

Physical Properties
Molecular Weight: 222.376 g/mol	logS: -1.36868	SlogP: -0.5507	Reactive groups: 0

Topological Properties
Globularity: 0.0918045	Sterimol/B1: 2.24737	Sterimol/B2: 3.91396	Sterimol/B3: 5.46737
Sterimol/B4: 5.86199	Sterimol/L: 15.0371

Surface and Volume Properties
Accessible surface: 514.464	Positive charged surface: 414.845	Negative charged surface: 99.6189	Volume: 268.875
Hydrophobic surface: 411.145	Hydrophilic surface: 103.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00711721
CHEMBRIDGE-ZINC02498291