MMsINC Database Search


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MMsINC code: MMs03939755

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

OC(C(=O)N\N=C(\c1ccccc1)/c1cccnc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21N3O2/c30-25(26(31,22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-28-24(20-11-4-1-5-12-20)21-13-10-18-27-19-21/h1-19,31H,(H,29,30)/b28-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.673 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -5.91207	SlogP: 4.1978	Reactive groups: 0

Topological Properties
Globularity: 0.230365	Sterimol/B1: 2.53018	Sterimol/B2: 4.03613	Sterimol/B3: 7.26296
Sterimol/B4: 9.52131	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 686.454	Positive charged surface: 387.265	Negative charged surface: 299.189	Volume: 398.375
Hydrophobic surface: 622.791	Hydrophilic surface: 63.663

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.