MMsINC Database Search


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MMsINC code: MMs02322996

Type: Neutral
Formula: C₁₃H₂₂NO+

SMILES:

OCCC[N+](Cc1ccccc1C)(C)C

InChI:

InChI=1/C13H22NO/c1-12-7-4-5-8-13(12)11-14(2,3)9-6-10-15/h4-5,7-8,15H,6,9-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5338 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -1.5991	SlogP: 2.22022	Reactive groups: 0

Topological Properties
Globularity: 0.0965747	Sterimol/B1: 2.24332	Sterimol/B2: 3.06411	Sterimol/B3: 3.47942
Sterimol/B4: 6.24574	Sterimol/L: 14.3653

Surface and Volume Properties
Accessible surface: 432.408	Positive charged surface: 325.155	Negative charged surface: 107.253	Volume: 229.75
Hydrophobic surface: 346.98	Hydrophilic surface: 85.428

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.