MMsINC Database Search


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MMsINC code: MMs01776389

Type: Neutral
Formula: C₁₅H₂₄NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(=O)CC[N+](C)(C)C

InChI:

InChI=1/C15H24NO2/c1-5-12-18-14-8-6-13(7-9-14)15(17)10-11-16(2,3)4/h6-9H,5,10-12H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5341 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -1.91858	SlogP: 2.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0329055	Sterimol/B1: 2.04123	Sterimol/B2: 3.5738	Sterimol/B3: 3.57466
Sterimol/B4: 6.64663	Sterimol/L: 17.4883

Surface and Volume Properties
Accessible surface: 531.462	Positive charged surface: 411.124	Negative charged surface: 120.338	Volume: 271.375
Hydrophobic surface: 416.441	Hydrophilic surface: 115.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.