MMsINC Database Search


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MMsINC code: MMs02322993

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

OCCC[N+](Cc1ccccc1)(C)C

InChI:

InChI=1/C12H20NO/c1-13(2,9-6-10-14)11-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8401 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.12518	SlogP: 1.9118	Reactive groups: 0

Topological Properties
Globularity: 0.0914954	Sterimol/B1: 2.29296	Sterimol/B2: 2.41976	Sterimol/B3: 4.01994
Sterimol/B4: 4.81747	Sterimol/L: 14.3865

Surface and Volume Properties
Accessible surface: 425.413	Positive charged surface: 325.02	Negative charged surface: 100.393	Volume: 215.5
Hydrophobic surface: 332.636	Hydrophilic surface: 92.777

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.