MMsINC Database Search


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MMsINC code: MMs02862824

Type: Neutral
Formula: C₁₄H₂₄NO+

SMILES:

O(C(C[N+](C)(C)C)C)c1c(cccc1C)C

InChI:

InChI=1/C14H24NO/c1-11-8-7-9-12(2)14(11)16-13(3)10-15(4,5)6/h7-9,13H,10H2,1-6H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.61 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -1.85092	SlogP: 2.77694	Reactive groups: 0

Topological Properties
Globularity: 0.133516	Sterimol/B1: 2.24212	Sterimol/B2: 2.8522	Sterimol/B3: 4.08117
Sterimol/B4: 6.82337	Sterimol/L: 12.478

Surface and Volume Properties
Accessible surface: 438.623	Positive charged surface: 337.061	Negative charged surface: 101.562	Volume: 249.25
Hydrophobic surface: 377.258	Hydrophilic surface: 61.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.