MMsINC Database Search


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MMsINC code: MMs02877565

Type: Neutral
Formula: C₈H₁₂N+

SMILES:

[n+]1(ccc(cc1)C)CC

InChI:

InChI=1/C8H12N/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9761 kcal/mol

Physical Properties
Molecular Weight: 122.191 g/mol	logS: -0.79749	SlogP: 1.56882	Reactive groups: 0

Topological Properties
Globularity: 0.0789841	Sterimol/B1: 2.04795	Sterimol/B2: 3.40013	Sterimol/B3: 3.62178
Sterimol/B4: 3.62404	Sterimol/L: 10.9175

Surface and Volume Properties
Accessible surface: 328.545	Positive charged surface: 244.211	Negative charged surface: 84.3335	Volume: 141
Hydrophobic surface: 268.979	Hydrophilic surface: 59.566

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.