MMsINC Database Search


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MMsINC code: MMs01990282

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H24N2O3/c28-24(21-12-7-13-22(18-21)25(29)30)27-16-14-26(15-17-27)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.204 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -4.97695	SlogP: 4.0277	Reactive groups: 0

Topological Properties
Globularity: 0.105593	Sterimol/B1: 3.19709	Sterimol/B2: 3.39665	Sterimol/B3: 4.83623
Sterimol/B4: 8.78432	Sterimol/L: 16.5536

Surface and Volume Properties
Accessible surface: 667.356	Positive charged surface: 404.437	Negative charged surface: 262.919	Volume: 392.5
Hydrophobic surface: 539.934	Hydrophilic surface: 127.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.