MMsINC Database Search


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MMsINC code: MMs03393732

Type: Ionized
Formula: C₁₄H₂₈N+

SMILES:

[NH+](CC)(CC)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C14H27N/c1-6-15(7-2)12-11-14(5)10-8-9-13(3)4/h9,11H,6-8,10,12H2,1-5H3/p+1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8867 kcal/mol

Physical Properties
Molecular Weight: 210.385 g/mol	logS: -3.12935	SlogP: 2.6038	Reactive groups: 0

Topological Properties
Globularity: 0.128387	Sterimol/B1: 2.32435	Sterimol/B2: 3.89247	Sterimol/B3: 5.77479
Sterimol/B4: 6.53888	Sterimol/L: 14.5625

Surface and Volume Properties
Accessible surface: 526.044	Positive charged surface: 391.038	Negative charged surface: 135.007	Volume: 267.375
Hydrophobic surface: 446.432	Hydrophilic surface: 79.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03393731
PUBCHEM-ZINC05807563