MMsINC Database Search


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MMsINC code: MMs02299141

Type: Neutral
Formula: C₁₃H₂₂NO+

SMILES:

OC(C)(C)c1ccc(cc1)C[N+](C)(C)C

InChI:

InChI=1/C13H22NO/c1-13(2,15)12-8-6-11(7-9-12)10-14(3,4)5/h6-9,15H,10H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7888 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.55139	SlogP: 2.6981	Reactive groups: 0

Topological Properties
Globularity: 0.108966	Sterimol/B1: 2.58372	Sterimol/B2: 2.82964	Sterimol/B3: 3.97176
Sterimol/B4: 4.77253	Sterimol/L: 13.1383

Surface and Volume Properties
Accessible surface: 442.372	Positive charged surface: 349.675	Negative charged surface: 92.6969	Volume: 235.125
Hydrophobic surface: 316.335	Hydrophilic surface: 126.037

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.