MMsINC Database Search


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MMsINC code: MMs02319617

Type: Neutral
Formula: C₁₃H₂₂NO+

SMILES:

O(CC[N+](Cc1ccccc1C)(C)C)C

InChI:

InChI=1/C13H22NO/c1-12-7-5-6-8-13(12)11-14(2,3)9-10-15-4/h5-8H,9-11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.974 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.74251	SlogP: 2.48422	Reactive groups: 0

Topological Properties
Globularity: 0.133305	Sterimol/B1: 2.1048	Sterimol/B2: 3.17731	Sterimol/B3: 3.8519
Sterimol/B4: 6.6441	Sterimol/L: 13.255

Surface and Volume Properties
Accessible surface: 429.573	Positive charged surface: 344.331	Negative charged surface: 85.2419	Volume: 233.375
Hydrophobic surface: 394.342	Hydrophilic surface: 35.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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.