MMsINC Database Search


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MMsINC code: MMs00506356

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C23H18N4O2/c28-22(16-8-2-1-3-9-16)26-21-13-7-5-11-19(21)23(29)27-25-15-17-14-24-20-12-6-4-10-18(17)20/h1-15,24H,(H,26,28)(H,27,29)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.844 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -5.79804	SlogP: 4.1841	Reactive groups: 0

Topological Properties
Globularity: 0.00853229	Sterimol/B1: 2.55186	Sterimol/B2: 2.58783	Sterimol/B3: 2.81943
Sterimol/B4: 11.4626	Sterimol/L: 16.825

Surface and Volume Properties
Accessible surface: 660.026	Positive charged surface: 356.844	Negative charged surface: 297.27	Volume: 363.375
Hydrophobic surface: 526.916	Hydrophilic surface: 133.11

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.