MMsINC Database Search


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MMsINC code: MMs02253881

Type: Neutral
Formula: C₁₄H₂₄NO+

SMILES:

Oc1cc(C)c([N+](C)(C)C)cc1C(C)(C)C

InChI:

InChI=1/C14H23NO/c1-10-8-13(16)11(14(2,3)4)9-12(10)15(5,6)7/h8-9H,1-7H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.775 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.68656	SlogP: 3.19482	Reactive groups: 0

Topological Properties
Globularity: 0.142433	Sterimol/B1: 2.74284	Sterimol/B2: 3.58701	Sterimol/B3: 3.67291
Sterimol/B4: 6.33268	Sterimol/L: 11.4247

Surface and Volume Properties
Accessible surface: 440.327	Positive charged surface: 345.093	Negative charged surface: 95.2337	Volume: 244.375
Hydrophobic surface: 313.113	Hydrophilic surface: 127.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.