MMsINC Database Search


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MMsINC code: MMs02225240

Type: Neutral
Formula: C₁₄H₂₀NO₂+

SMILES:

OC1(CCC[N+](C1)(C)C)C(=O)c1ccccc1

InChI:

InChI=1/C14H20NO2/c1-15(2)10-6-9-14(17,11-15)13(16)12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-11H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.849 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -1.80714	SlogP: 1.4706	Reactive groups: 0

Topological Properties
Globularity: 0.13907	Sterimol/B1: 2.35997	Sterimol/B2: 2.77656	Sterimol/B3: 4.70699
Sterimol/B4: 5.4407	Sterimol/L: 12.6606

Surface and Volume Properties
Accessible surface: 438.231	Positive charged surface: 322.689	Negative charged surface: 115.542	Volume: 241.625
Hydrophobic surface: 351.963	Hydrophilic surface: 86.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.