MMsINC Database Search


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MMsINC code: MMs02316920

Type: Neutral
Formula: C₁₄H₃₁N₂O₂+

SMILES:

O(CC[N+](C)(C)C)C(=O)N(CCCC)CCCC

InChI:

InChI=1/C14H31N2O2/c1-6-8-10-15(11-9-7-2)14(17)18-13-12-16(3,4)5/h6-13H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6475 kcal/mol

Physical Properties
Molecular Weight: 259.414 g/mol	logS: -1.58985	SlogP: 2.7314	Reactive groups: 0

Topological Properties
Globularity: 0.0802378	Sterimol/B1: 2.34208	Sterimol/B2: 2.97461	Sterimol/B3: 3.60729
Sterimol/B4: 8.96818	Sterimol/L: 15.5499

Surface and Volume Properties
Accessible surface: 540.17	Positive charged surface: 457.714	Negative charged surface: 82.4562	Volume: 293.875
Hydrophobic surface: 426.559	Hydrophilic surface: 113.611

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.