MMsINC Database Search


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MMsINC code: MMs02209249

Type: Neutral
Formula: C₂₅H₁₆N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1nn(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16N2O2/c28-24-19-13-7-8-14-20(19)25(29)21(24)15-23-22(17-9-3-1-4-10-17)16-27(26-23)18-11-5-2-6-12-18/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.894 kcal/mol

Physical Properties
Molecular Weight: 376.415 g/mol	logS: -7.16006	SlogP: 5.0019	Reactive groups: 1

Topological Properties
Globularity: 0.0235184	Sterimol/B1: 2.36806	Sterimol/B2: 3.09134	Sterimol/B3: 3.11181
Sterimol/B4: 12.2717	Sterimol/L: 15.9863

Surface and Volume Properties
Accessible surface: 633.301	Positive charged surface: 320.015	Negative charged surface: 313.286	Volume: 363.25
Hydrophobic surface: 547.431	Hydrophilic surface: 85.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.