MMsINC Database Search


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MMsINC code: MMs02256155

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[n+]1(ccccc1C)C(C)C

InChI:

InChI=1/C9H14N/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6442 kcal/mol

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -0.96417	SlogP: 1.95892	Reactive groups: 0

Topological Properties
Globularity: 0.221373	Sterimol/B1: 2.09375	Sterimol/B2: 3.53382	Sterimol/B3: 3.6767
Sterimol/B4: 6.6255	Sterimol/L: 9.7987

Surface and Volume Properties
Accessible surface: 342.131	Positive charged surface: 228.058	Negative charged surface: 114.072	Volume: 159.75
Hydrophobic surface: 290.433	Hydrophilic surface: 51.698

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.