MMsINC Database Search


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MMsINC code: MMs01155925

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)Cc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-17-10-11-22-21(12-17)26(23(27)16-29-22)15-19-8-5-9-20(13-19)24(28)25-14-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2977 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.83605	SlogP: 4.38342	Reactive groups: 0

Topological Properties
Globularity: 0.0926401	Sterimol/B1: 2.32439	Sterimol/B2: 2.51929	Sterimol/B3: 5.52893
Sterimol/B4: 9.2675	Sterimol/L: 17.8479

Surface and Volume Properties
Accessible surface: 665.594	Positive charged surface: 398.638	Negative charged surface: 266.957	Volume: 378.125
Hydrophobic surface: 571.389	Hydrophilic surface: 94.205

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.