MMsINC Database Search


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MMsINC code: MMs02253880

Type: Neutral
Formula: C₁₃H₂₂NO+

SMILES:

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

InChI:

InChI=1/C13H21NO/c1-9(2)11-8-13(15)10(3)7-12(11)14(4,5)6/h7-9H,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.434 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.17134	SlogP: 3.02072	Reactive groups: 0

Topological Properties
Globularity: 0.217584	Sterimol/B1: 3.54317	Sterimol/B2: 3.70232	Sterimol/B3: 4.40997
Sterimol/B4: 5.10278	Sterimol/L: 10.6163

Surface and Volume Properties
Accessible surface: 424.176	Positive charged surface: 329.443	Negative charged surface: 94.7327	Volume: 228
Hydrophobic surface: 302.256	Hydrophilic surface: 121.92

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.