MMsINC Database Search


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MMsINC code: MMs03172373

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C

InChI:

InChI=1/C25H28N2O2/c1-3-14-27(25(28)20-29-19-22-10-5-4-6-11-22)18-24-13-8-15-26(24)17-23-12-7-9-21(2)16-23/h3-13,15-16H,1,14,17-20H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0404 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -4.56376	SlogP: 5.37542	Reactive groups: 0

Topological Properties
Globularity: 0.048044	Sterimol/B1: 3.52745	Sterimol/B2: 3.75291	Sterimol/B3: 4.89845
Sterimol/B4: 7.33943	Sterimol/L: 20.7733

Surface and Volume Properties
Accessible surface: 723.255	Positive charged surface: 426.967	Negative charged surface: 296.288	Volume: 410.375
Hydrophobic surface: 611.13	Hydrophilic surface: 112.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.