MMsINC Database Search


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MMsINC code: MMs01985080

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H17N3O/c28-24(18-12-7-9-16-8-1-2-10-17(16)18)27-20-13-4-3-11-19(20)23-25-21-14-5-6-15-22(21)26-23/h1-15H,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.9 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -8.33811	SlogP: 5.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0263069	Sterimol/B1: 2.20562	Sterimol/B2: 3.96057	Sterimol/B3: 5.82492
Sterimol/B4: 7.3523	Sterimol/L: 16.4879

Surface and Volume Properties
Accessible surface: 596.81	Positive charged surface: 320.149	Negative charged surface: 266.485	Volume: 349.125
Hydrophobic surface: 551.266	Hydrophilic surface: 45.544

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.