MMsINC Database Search


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MMsINC code: MMs03320575

Type: Ionized
Formula: C₁₆H₂₄N+

SMILES:

[NH2+](CC1CCC1)C(Cc1ccccc1)CC=C

InChI:

InChI=1/C16H23N/c1-2-7-16(17-13-15-10-6-11-15)12-14-8-4-3-5-9-14/h2-5,8-9,15-17H,1,6-7,10-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5902 kcal/mol

Physical Properties
Molecular Weight: 230.375 g/mol	logS: -2.99799	SlogP: 2.53727	Reactive groups: 0

Topological Properties
Globularity: 0.172758	Sterimol/B1: 2.42708	Sterimol/B2: 3.69711	Sterimol/B3: 3.79464
Sterimol/B4: 8.29235	Sterimol/L: 11.9524

Surface and Volume Properties
Accessible surface: 504.453	Positive charged surface: 235.383	Negative charged surface: 115.969	Volume: 272.75
Hydrophobic surface: 461.309	Hydrophilic surface: 43.144

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

MMs03320574
PUBCHEM-ZINC05601076