MMsINC Database Search


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MMsINC code: MMs03285528

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)C(O)c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21N3O2/c30-25(21-17-15-20(16-18-21)19-9-3-1-4-10-19)26(31-22-11-5-2-6-12-22)29-24-14-8-7-13-23(24)27-28-29/h1-18,25-26,30H/t25-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.16 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.76786	SlogP: 5.6005	Reactive groups: 0

Topological Properties
Globularity: 0.113186	Sterimol/B1: 3.47911	Sterimol/B2: 3.78581	Sterimol/B3: 5.00132
Sterimol/B4: 6.94306	Sterimol/L: 18.9219

Surface and Volume Properties
Accessible surface: 680.978	Positive charged surface: 329.806	Negative charged surface: 340.357	Volume: 398
Hydrophobic surface: 597.942	Hydrophilic surface: 83.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.