MMsINC Database Search


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MMsINC code: MMs00907443

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H26N2O4/c1-2-29-19-9-7-18(8-10-19)23-17-21(20-5-3-4-6-22(20)26-23)24(28)27-13-11-25(12-14-27)30-15-16-31-25/h3-10,17H,2,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.149 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.82879	SlogP: 4.2796	Reactive groups: 0

Topological Properties
Globularity: 0.062908	Sterimol/B1: 3.82777	Sterimol/B2: 3.83062	Sterimol/B3: 4.0837
Sterimol/B4: 10.9927	Sterimol/L: 17.3188

Surface and Volume Properties
Accessible surface: 710.376	Positive charged surface: 476.26	Negative charged surface: 223.21	Volume: 404.625
Hydrophobic surface: 617.843	Hydrophilic surface: 92.533

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.