MMsINC Database Search


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MMsINC code: MMs03521211

Type: Neutral
Formula: C₂₁H₂₈NO₄+

SMILES:

O(C)c1cc(ccc1OC)CC1[N+](CCc2c1cc(OC)c(O)c2)(C)C

InChI:

InChI=1/C21H27NO4/c1-22(2)9-8-15-12-18(23)20(25-4)13-16(15)17(22)10-14-6-7-19(24-3)21(11-14)26-5/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.999 kcal/mol

Physical Properties
Molecular Weight: 358.458 g/mol	logS: -2.92838	SlogP: 3.42974	Reactive groups: 0

Topological Properties
Globularity: 0.177885	Sterimol/B1: 3.11388	Sterimol/B2: 3.22997	Sterimol/B3: 5.90417
Sterimol/B4: 7.72553	Sterimol/L: 16.5521

Surface and Volume Properties
Accessible surface: 605.303	Positive charged surface: 497.239	Negative charged surface: 108.064	Volume: 353.5
Hydrophobic surface: 500.722	Hydrophilic surface: 104.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.