MMsINC Database Search


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MMsINC code: MMs02349987

Type: Neutral
Formula: C₂₁H₂₆NO₄+

SMILES:

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

InChI:

InChI=1/C21H26NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13H,8-10H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.914 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.86894	SlogP: 2.95114	Reactive groups: 0

Topological Properties
Globularity: 0.203796	Sterimol/B1: 2.56276	Sterimol/B2: 3.51732	Sterimol/B3: 5.34659
Sterimol/B4: 9.31892	Sterimol/L: 16.0554

Surface and Volume Properties
Accessible surface: 601.275	Positive charged surface: 516.152	Negative charged surface: 85.123	Volume: 354.625
Hydrophobic surface: 561.742	Hydrophilic surface: 39.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.