MMsINC Database Search


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MMsINC code: MMs02826737

Type: Ionized
Formula: C₁₃H₁₆N+

SMILES:

[NH+]1(C2C(=CCC1)c1c(C2)cccc1)C

InChI:

InChI=1/C13H15N/c1-14-8-4-7-12-11-6-3-2-5-10(11)9-13(12)14/h2-3,5-7,13H,4,8-9H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.056 kcal/mol

Physical Properties
Molecular Weight: 186.278 g/mol	logS: -1.96198	SlogP: 0.91307	Reactive groups: 0

Topological Properties
Globularity: 0.0552556	Sterimol/B1: 2.32545	Sterimol/B2: 2.79271	Sterimol/B3: 2.94742
Sterimol/B4: 6.13403	Sterimol/L: 11.7686

Surface and Volume Properties
Accessible surface: 398.303	Positive charged surface: 294.103	Negative charged surface: 104.201	Volume: 204.75
Hydrophobic surface: 348.224	Hydrophilic surface: 50.079

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:

MMs02826736
PUBCHEM-ZINC01852878