MMsINC Database Search


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MMsINC code: MMs00059220

Type: Neutral
Formula: C₁₈H₂₆NO₂+

SMILES:

O(CC(O)C[N+](C(C)C)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.286 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.53253	SlogP: 3.0643	Reactive groups: 0

Topological Properties
Globularity: 0.0483007	Sterimol/B1: 3.40819	Sterimol/B2: 3.69007	Sterimol/B3: 4.47341
Sterimol/B4: 5.44999	Sterimol/L: 16.9346

Surface and Volume Properties
Accessible surface: 552.186	Positive charged surface: 370.021	Negative charged surface: 171.784	Volume: 304.875
Hydrophobic surface: 452.156	Hydrophilic surface: 100.03

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.