MMsINC Database Search


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MMsINC code: MMs01058237

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2c(nc(Nc3ccc(OC)cc3)cc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.754 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.44967	SlogP: 5.55632	Reactive groups: 0

Topological Properties
Globularity: 0.0140722	Sterimol/B1: 2.19378	Sterimol/B2: 2.20231	Sterimol/B3: 3.73387
Sterimol/B4: 9.43483	Sterimol/L: 21.9808

Surface and Volume Properties
Accessible surface: 713.93	Positive charged surface: 468.454	Negative charged surface: 240.39	Volume: 399.5
Hydrophobic surface: 622.482	Hydrophilic surface: 91.448

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.