MMsINC Database Search


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MMsINC code: MMs01165427

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

o1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1cc(OC)ccc1)CCC

InChI:

InChI=1/C25H28N2O4/c1-3-14-26(25(29)21-11-7-12-22(16-21)30-2)19-24(28)27(18-23-13-8-15-31-23)17-20-9-5-4-6-10-20/h4-13,15-16H,3,14,17-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.936 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.35833	SlogP: 4.9022	Reactive groups: 0

Topological Properties
Globularity: 0.24575	Sterimol/B1: 2.74756	Sterimol/B2: 3.51392	Sterimol/B3: 5.60078
Sterimol/B4: 9.26266	Sterimol/L: 14.0676

Surface and Volume Properties
Accessible surface: 692.891	Positive charged surface: 436.45	Negative charged surface: 256.441	Volume: 419.125
Hydrophobic surface: 598.83	Hydrophilic surface: 94.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.