MMsINC Database Search


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MMsINC code: MMs02176153

Type: Neutral
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)CC[N+](CCC)(C)C

InChI:

InChI=1/C14H22NO2/c1-4-10-15(2,3)11-12-17-14(16)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6621 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.0631	SlogP: 2.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0628427	Sterimol/B1: 2.99508	Sterimol/B2: 3.37677	Sterimol/B3: 3.56172
Sterimol/B4: 5.75419	Sterimol/L: 15.3298

Surface and Volume Properties
Accessible surface: 480.329	Positive charged surface: 346.713	Negative charged surface: 133.616	Volume: 254.375
Hydrophobic surface: 389.487	Hydrophilic surface: 90.842

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.