MMsINC Database Search


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MMsINC code: MMs00328943

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH3+]CC1CCC[NH+](C1)CCc1ccccc1

InChI:

InChI=1/C14H22N2/c15-11-14-7-4-9-16(12-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,15H2/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5414 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.58909	SlogP: -0.23413	Reactive groups: 0

Topological Properties
Globularity: 0.064815	Sterimol/B1: 2.8873	Sterimol/B2: 3.15448	Sterimol/B3: 3.63262
Sterimol/B4: 5.24208	Sterimol/L: 15.5785

Surface and Volume Properties
Accessible surface: 490.467	Positive charged surface: 388.573	Negative charged surface: 101.894	Volume: 252.625
Hydrophobic surface: 397.911	Hydrophilic surface: 92.556

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

search links for this molecule:

Parent related molecule:

MMs00328942
ASINEX-ZINC04384303