MMsINC Database Search


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MMsINC code: MMs00693261

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O=C1N(c2ccccc2C)C(=Nc2c1cccc2)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C24H17N3O3/c1-15-8-2-7-13-20(15)27-21(25-19-12-6-5-11-18(19)24(27)30)14-26-22(28)16-9-3-4-10-17(16)23(26)29/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6551 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.41398	SlogP: 3.98162	Reactive groups: 0

Topological Properties
Globularity: 0.153666	Sterimol/B1: 2.22097	Sterimol/B2: 4.56306	Sterimol/B3: 6.27914
Sterimol/B4: 8.40068	Sterimol/L: 14.9936

Surface and Volume Properties
Accessible surface: 630.11	Positive charged surface: 333.883	Negative charged surface: 296.227	Volume: 368.5
Hydrophobic surface: 527.102	Hydrophilic surface: 103.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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.