MMsINC Database Search


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MMsINC code: MMs01539631

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H28N2O3/c28-24(27-14-12-20(13-15-27)16-19-6-2-1-3-7-19)18-30-25(29)11-10-21-17-26-23-9-5-4-8-22(21)23/h1-9,17,20,26H,10-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0452 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -4.83801	SlogP: 4.12494	Reactive groups: 1

Topological Properties
Globularity: 0.0506275	Sterimol/B1: 2.9439	Sterimol/B2: 3.3991	Sterimol/B3: 5.5499
Sterimol/B4: 7.34895	Sterimol/L: 22.64

Surface and Volume Properties
Accessible surface: 734.117	Positive charged surface: 469.266	Negative charged surface: 260.282	Volume: 406.625
Hydrophobic surface: 611.153	Hydrophilic surface: 122.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.