MMsINC Database Search


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MMsINC code: MMs01766839

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N(C(=O)c1ccccc1)CC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C25H22N2O3/c1-17-12-13-19-15-20(24(28)26-21(19)14-17)16-27(22-10-6-7-11-23(22)30-2)25(29)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.333 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.40742	SlogP: 4.68612	Reactive groups: 0

Topological Properties
Globularity: 0.167747	Sterimol/B1: 3.49337	Sterimol/B2: 5.27724	Sterimol/B3: 5.27731
Sterimol/B4: 5.79899	Sterimol/L: 16.5636

Surface and Volume Properties
Accessible surface: 636.287	Positive charged surface: 402.89	Negative charged surface: 233.397	Volume: 388.375
Hydrophobic surface: 562.59	Hydrophilic surface: 73.697

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.