MMsINC Database Search


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MMsINC code: MMs02500937

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1O)CC1N(CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.921 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.05876	SlogP: 3.28514	Reactive groups: 0

Topological Properties
Globularity: 0.340846	Sterimol/B1: 2.89255	Sterimol/B2: 3.23971	Sterimol/B3: 5.9815
Sterimol/B4: 7.73647	Sterimol/L: 14.3827

Surface and Volume Properties
Accessible surface: 574.792	Positive charged surface: 467.722	Negative charged surface: 107.07	Volume: 338.875
Hydrophobic surface: 498.253	Hydrophilic surface: 76.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs02500938
NCID-ZINC05811607