MMsINC Database Search


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MMsINC code: MMs00290138

Type: Neutral
Formula: C₂₄H₁₉N₃O₄

SMILES:

OC(C(=O)NNC(=O)C(=O)c1c2c([nH]c1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N3O4/c28-21(19-15-25-20-14-8-7-13-18(19)20)22(29)26-27-23(30)24(31,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,25,31H,(H,26,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.017 kcal/mol

Physical Properties
Molecular Weight: 413.433 g/mol	logS: -5.77001	SlogP: 2.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0771021	Sterimol/B1: 2.23461	Sterimol/B2: 3.971	Sterimol/B3: 4.53936
Sterimol/B4: 9.02559	Sterimol/L: 19.2992

Surface and Volume Properties
Accessible surface: 687.753	Positive charged surface: 356.764	Negative charged surface: 325.6	Volume: 382.75
Hydrophobic surface: 508.173	Hydrophilic surface: 179.58

Pharmacophoric Properties
Hydrogen bond donors: 4	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.