MMsINC Database Search


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MMsINC code: MMs02660239

Type: Neutral
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C)c1ccc(cc1O)CC1[N+](CCc2c1cc(O)c(OC)c2)(C)C

InChI:

InChI=1/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.987 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -2.51605	SlogP: 3.12674	Reactive groups: 0

Topological Properties
Globularity: 0.0957788	Sterimol/B1: 2.94836	Sterimol/B2: 3.00298	Sterimol/B3: 4.89578
Sterimol/B4: 6.85571	Sterimol/L: 18.2992

Surface and Volume Properties
Accessible surface: 577.239	Positive charged surface: 458.858	Negative charged surface: 118.382	Volume: 335.5
Hydrophobic surface: 431.556	Hydrophilic surface: 145.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.