MMsINC Database Search


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MMsINC code: MMs02250978

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[n+]1(C)c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4987 kcal/mol

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.09706	SlogP: 1.79556	Reactive groups: 0

Topological Properties
Globularity: 0.059784	Sterimol/B1: 2.51218	Sterimol/B2: 2.51314	Sterimol/B3: 4.72383
Sterimol/B4: 4.72782	Sterimol/L: 9.64361

Surface and Volume Properties
Accessible surface: 342.547	Positive charged surface: 245.994	Negative charged surface: 96.5533	Volume: 160.5
Hydrophobic surface: 311.111	Hydrophilic surface: 31.436

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.