MMsINC Database Search


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MMsINC code: MMs01909164

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N(C(=O)c1ccc(cc1)C)CC1=Cc2c(NC1=O)cccc2

InChI:

InChI=1/C25H22N2O3/c1-17-11-13-18(14-12-17)25(29)27(22-9-5-6-10-23(22)30-2)16-20-15-19-7-3-4-8-21(19)26-24(20)28/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)=140.925 kcal/mol

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

Topological Properties
Globularity: 0.200485	Sterimol/B1: 2.4891	Sterimol/B2: 4.40418	Sterimol/B3: 6.39424
Sterimol/B4: 6.73495	Sterimol/L: 16.1384

Surface and Volume Properties
Accessible surface: 616.535	Positive charged surface: 389.397	Negative charged surface: 227.138	Volume: 386.25
Hydrophobic surface: 534.606	Hydrophilic surface: 81.929

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.