MMsINC Database Search


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MMsINC code: MMs00330266

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(CCn1c2c(nc1Cc1cc(OC)c(OC)cc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C25H26N2O4/c1-28-21-10-6-7-11-23(21)31-15-14-27-20-9-5-4-8-19(20)26-25(27)17-18-12-13-22(29-2)24(16-18)30-3/h4-13,16H,14-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.407 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.3292	SlogP: 4.99827	Reactive groups: 0

Topological Properties
Globularity: 0.114279	Sterimol/B1: 3.16352	Sterimol/B2: 3.26344	Sterimol/B3: 5.38818
Sterimol/B4: 10.9057	Sterimol/L: 18.068

Surface and Volume Properties
Accessible surface: 739.352	Positive charged surface: 530.397	Negative charged surface: 208.955	Volume: 413.5
Hydrophobic surface: 689.961	Hydrophilic surface: 49.391

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