MMsINC Database Search


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MMsINC code: MMs02840771

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(C(=O)N(C)C)c1cc([N+](CC)(CC)C)ccc1

InChI:

InChI=1/C14H23N2O2/c1-6-16(5,7-2)12-9-8-10-13(11-12)18-14(17)15(3)4/h8-11H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0779 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.91772	SlogP: 2.7239	Reactive groups: 0

Topological Properties
Globularity: 0.136613	Sterimol/B1: 2.2777	Sterimol/B2: 4.25558	Sterimol/B3: 4.34868
Sterimol/B4: 5.70935	Sterimol/L: 14.6992

Surface and Volume Properties
Accessible surface: 496.627	Positive charged surface: 395.149	Negative charged surface: 101.478	Volume: 265.75
Hydrophobic surface: 408.754	Hydrophilic surface: 87.873

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.