MMsINC Database Search


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MMsINC code: MMs01968285

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OCc2ccccc2)cc1O)c1ccccc1OCC

InChI:

InChI=1/C25H22N2O4/c1-2-29-22-10-6-7-11-23(22)31-24-15-26-17-27-25(24)20-13-12-19(14-21(20)28)30-16-18-8-4-3-5-9-18/h3-15,17,28H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.703 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.29955	SlogP: 5.8856	Reactive groups: 0

Topological Properties
Globularity: 0.13087	Sterimol/B1: 2.06018	Sterimol/B2: 2.35728	Sterimol/B3: 8.50291
Sterimol/B4: 8.52693	Sterimol/L: 18.6012

Surface and Volume Properties
Accessible surface: 719.037	Positive charged surface: 457.389	Negative charged surface: 258.699	Volume: 399.75
Hydrophobic surface: 588.084	Hydrophilic surface: 130.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.