MMsINC Database Search


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MMsINC code: MMs03804721

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O=C(C(Nc1ncccc1)(NCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H23N3O/c30-25(22-14-6-2-7-15-22)26(23-16-8-3-9-17-23,29-24-18-10-11-19-27-24)28-20-21-12-4-1-5-13-21/h1-19,28H,20H2,(H,27,29)/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.413 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -5.69241	SlogP: 5.5971	Reactive groups: 0

Topological Properties
Globularity: 0.303165	Sterimol/B1: 4.43503	Sterimol/B2: 5.61062	Sterimol/B3: 5.87278
Sterimol/B4: 8.0824	Sterimol/L: 16.0469

Surface and Volume Properties
Accessible surface: 661.387	Positive charged surface: 384.577	Negative charged surface: 276.81	Volume: 398.125
Hydrophobic surface: 618.912	Hydrophilic surface: 42.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.