MMsINC Database Search


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MMsINC code: MMs00946202

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.531 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.48087	SlogP: 5.55632	Reactive groups: 0

Topological Properties
Globularity: 0.0263708	Sterimol/B1: 2.16799	Sterimol/B2: 4.53327	Sterimol/B3: 6.47116
Sterimol/B4: 7.41553	Sterimol/L: 18.0688

Surface and Volume Properties
Accessible surface: 710.607	Positive charged surface: 481.979	Negative charged surface: 218.614	Volume: 401
Hydrophobic surface: 652.004	Hydrophilic surface: 58.603

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.