MMsINC Database Search


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MMsINC code: MMs03959620

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1C(OC)=O

InChI:

InChI=1/C25H24N2O4/c1-30-25(29)22-17-21(11-12-23(22)27-13-15-31-16-14-27)26-24(28)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.253 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -6.38187	SlogP: 4.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0263162	Sterimol/B1: 2.28274	Sterimol/B2: 2.6045	Sterimol/B3: 4.65465
Sterimol/B4: 8.56866	Sterimol/L: 21.744

Surface and Volume Properties
Accessible surface: 706.077	Positive charged surface: 469.021	Negative charged surface: 225.379	Volume: 400.125
Hydrophobic surface: 622.776	Hydrophilic surface: 83.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.