MMsINC Database Search


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MMsINC code: MMs02458368

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[NH+](=C(\Nc1ccccc1)/C=C)/C(C)(C)C

InChI:

InChI=1/C13H18N2/c1-5-12(15-13(2,3)4)14-11-9-7-6-8-10-11/h5-10H,1H2,2-4H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5118 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -3.13521	SlogP: 1.5621	Reactive groups: 0

Topological Properties
Globularity: 0.137082	Sterimol/B1: 2.35617	Sterimol/B2: 3.78081	Sterimol/B3: 4.90006
Sterimol/B4: 6.02968	Sterimol/L: 12.1519

Surface and Volume Properties
Accessible surface: 449.077	Positive charged surface: 286.163	Negative charged surface: 162.914	Volume: 236.375
Hydrophobic surface: 352.04	Hydrophilic surface: 97.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs02458369
NCID-ZINC05390447