MMsINC Database Search


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MMsINC code: MMs00554535

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C(\Cn1c2c(nc1)cccc2)/c1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-29-19-13-11-18(12-14-19)23(28)26-25-21(17-7-3-2-4-8-17)15-27-16-24-20-9-5-6-10-22(20)27/h2-14,16H,15H2,1H3,(H,26,28)/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.863 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.99538	SlogP: 4.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0980602	Sterimol/B1: 3.70582	Sterimol/B2: 4.91992	Sterimol/B3: 5.03764
Sterimol/B4: 6.21302	Sterimol/L: 17.5398

Surface and Volume Properties
Accessible surface: 650.889	Positive charged surface: 405.07	Negative charged surface: 245.819	Volume: 371.5
Hydrophobic surface: 556.78	Hydrophilic surface: 94.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.