MMsINC Database Search


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MMsINC code: MMs00309640

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O=C1N(CCCC(=O)N2CCc3c(C2)cccc3)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H22N2O3/c28-22(26-15-13-17-6-1-2-7-19(17)16-26)12-5-14-27-24(29)20-10-3-8-18-9-4-11-21(23(18)20)25(27)30/h1-4,6-11H,5,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.415 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.91465	SlogP: 4.06727	Reactive groups: 0

Topological Properties
Globularity: 0.0593429	Sterimol/B1: 3.63347	Sterimol/B2: 3.846	Sterimol/B3: 4.77879
Sterimol/B4: 5.98984	Sterimol/L: 19.9398

Surface and Volume Properties
Accessible surface: 670.454	Positive charged surface: 400.31	Negative charged surface: 258.511	Volume: 381.75
Hydrophobic surface: 578.297	Hydrophilic surface: 92.157

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.