MMsINC Database Search


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MMsINC code: MMs03466035

Type: Ionized
Formula: C₁₃H₁₈N+

SMILES:

[NH+]1(CC=CCC1Cc1ccccc1)C

InChI:

InChI=1/C13H17N/c1-14-10-6-5-9-13(14)11-12-7-3-2-4-8-12/h2-8,13H,9-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1296 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -1.82999	SlogP: 1.07227	Reactive groups: 0

Topological Properties
Globularity: 0.146445	Sterimol/B1: 1.969	Sterimol/B2: 3.34504	Sterimol/B3: 4.09189
Sterimol/B4: 6.80925	Sterimol/L: 12.5233

Surface and Volume Properties
Accessible surface: 418.634	Positive charged surface: 300.617	Negative charged surface: 118.017	Volume: 218.75
Hydrophobic surface: 350.86	Hydrophilic surface: 67.774

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:

MMs03466034
PUBCHEM-ZINC05966224