MMsINC Database Search


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MMsINC code: MMs02621380

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(C)c1ccccc1N(C(=O)c1ccncc1)CC1=Cc2c(NC1=O)cc(OC)cc2

InChI:

InChI=1/C24H21N3O4/c1-30-19-8-7-17-13-18(23(28)26-20(17)14-19)15-27(21-5-3-4-6-22(21)31-2)24(29)16-9-11-25-12-10-16/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.652 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -4.72574	SlogP: 3.7813	Reactive groups: 0

Topological Properties
Globularity: 0.150438	Sterimol/B1: 3.75684	Sterimol/B2: 5.25585	Sterimol/B3: 5.27894
Sterimol/B4: 5.56732	Sterimol/L: 17.3689

Surface and Volume Properties
Accessible surface: 639.716	Positive charged surface: 461.167	Negative charged surface: 178.549	Volume: 388.125
Hydrophobic surface: 539.934	Hydrophilic surface: 99.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.