MMsINC Database Search


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MMsINC code: MMs03694671

Type: Neutral
Formula: C₁₈H₂₆NO₂+

SMILES:

O(CCC)c1cc2c(cc1OCCC)cc[n+](C)c2CC

InChI:

InChI=1/C18H26NO2/c1-5-10-20-17-12-14-8-9-19(4)16(7-3)15(14)13-18(17)21-11-6-2/h8-9,12-13H,5-7,10-11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2879 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.54812	SlogP: 4.16347	Reactive groups: 0

Topological Properties
Globularity: 0.0407509	Sterimol/B1: 2.98057	Sterimol/B2: 3.0584	Sterimol/B3: 4.17518
Sterimol/B4: 9.74926	Sterimol/L: 15.0751

Surface and Volume Properties
Accessible surface: 592.146	Positive charged surface: 447.651	Negative charged surface: 134.515	Volume: 309.875
Hydrophobic surface: 475.722	Hydrophilic surface: 116.424

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.