MMsINC Database Search


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MMsINC code: MMs02887586

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccnc1

InChI:

InChI=1/C25H23N3O3/c1-17-6-3-8-19-12-21(24(29)27-23(17)19)16-28(15-18-7-5-11-26-14-18)25(30)20-9-4-10-22(13-20)31-2/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.309 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -4.77987	SlogP: 4.34312	Reactive groups: 0

Topological Properties
Globularity: 0.107464	Sterimol/B1: 2.1192	Sterimol/B2: 6.0233	Sterimol/B3: 6.86291
Sterimol/B4: 8.4755	Sterimol/L: 15.5839

Surface and Volume Properties
Accessible surface: 675.571	Positive charged surface: 441.857	Negative charged surface: 233.714	Volume: 395.625
Hydrophobic surface: 575.369	Hydrophilic surface: 100.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.