MMsINC Database Search


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MMsINC code: MMs03241997

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C(n1nnc2c1cccc2)C(Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H22N4O/c1-4-12-20(13-5-1)25(27-21-14-6-2-7-15-21)26(31-22-16-8-3-9-17-22)30-24-19-11-10-18-23(24)28-29-30/h1-19,25-27H/t25-,26+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.109 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -6.13482	SlogP: 6.0533	Reactive groups: 0

Topological Properties
Globularity: 0.265278	Sterimol/B1: 2.46004	Sterimol/B2: 3.42371	Sterimol/B3: 6.27651
Sterimol/B4: 10.8994	Sterimol/L: 15.2557

Surface and Volume Properties
Accessible surface: 680.487	Positive charged surface: 361.193	Negative charged surface: 319.294	Volume: 402
Hydrophobic surface: 630.62	Hydrophilic surface: 49.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.