MMsINC Database Search


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MMsINC code: MMs03838287

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC(=O)c1c2c([nH]c1C)cccc2)C(=O)\C=C/c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C25H23N3O3/c1-16-20(18(3)28(27-16)19-9-5-4-6-10-19)13-14-24(30)31-15-23(29)25-17(2)26-22-12-8-7-11-21(22)25/h4-14,26H,15H2,1-3H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.948 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.75566	SlogP: 4.71816	Reactive groups: 0

Topological Properties
Globularity: 0.128751	Sterimol/B1: 2.20073	Sterimol/B2: 3.55268	Sterimol/B3: 6.80371
Sterimol/B4: 7.42795	Sterimol/L: 17.7488

Surface and Volume Properties
Accessible surface: 728.044	Positive charged surface: 403.308	Negative charged surface: 319.848	Volume: 401.375
Hydrophobic surface: 632.373	Hydrophilic surface: 95.671

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.