MMsINC Database Search


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MMsINC code: MMs02218102

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

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

InChI:

InChI=1/C9H14N/c1-4-9-6-5-8(2)10(3)7-9/h5-7H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9099 kcal/mol

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -0.98544	SlogP: 1.74109	Reactive groups: 0

Topological Properties
Globularity: 0.0800221	Sterimol/B1: 2.05104	Sterimol/B2: 3.40403	Sterimol/B3: 3.90935
Sterimol/B4: 4.40363	Sterimol/L: 10.8498

Surface and Volume Properties
Accessible surface: 348.39	Positive charged surface: 262.234	Negative charged surface: 86.1564	Volume: 158.75
Hydrophobic surface: 287.286	Hydrophilic surface: 61.104

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.