MMsINC Database Search


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MMsINC code: MMs01766340

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

[n+]1(cc(ccc1C)C=C)C

InChI:

InChI=1/C9H12N/c1-4-9-6-5-8(2)10(3)7-9/h4-7H,1H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.013 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.09299	SlogP: 1.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0241168	Sterimol/B1: 2.10058	Sterimol/B2: 2.50669	Sterimol/B3: 3.02262
Sterimol/B4: 5.1389	Sterimol/L: 11.0092

Surface and Volume Properties
Accessible surface: 341.336	Positive charged surface: 235.082	Negative charged surface: 106.254	Volume: 154
Hydrophobic surface: 260.224	Hydrophilic surface: 81.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: no related molecules available.