MMsINC Database Search


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MMsINC code: MMs02403273

Type: Neutral
Formula: C₂₀H₂₂NO₄+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](ccc2c1cc(OC)c(O)c2)C

InChI:

InChI=1/C20H21NO4/c1-21-8-7-14-11-17(22)19(24-3)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-8,10-12H,9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.11 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -3.61928	SlogP: 3.34567	Reactive groups: 0

Topological Properties
Globularity: 0.140527	Sterimol/B1: 2.56662	Sterimol/B2: 3.15075	Sterimol/B3: 4.22121
Sterimol/B4: 8.83256	Sterimol/L: 14.6257

Surface and Volume Properties
Accessible surface: 576.709	Positive charged surface: 454.524	Negative charged surface: 112.024	Volume: 329.875
Hydrophobic surface: 462.465	Hydrophilic surface: 114.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.