MMsINC Database Search


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MMsINC code: MMs01106099

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-16-11-13-18(14-12-16)26-27-22-15-21(23(28)20-10-6-5-9-19(20)22)24(29)25-17-7-3-2-4-8-17/h2-15,28H,1H3,(H,25,29)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.473 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.23752	SlogP: 6.52152	Reactive groups: 0

Topological Properties
Globularity: 0.0108753	Sterimol/B1: 2.69536	Sterimol/B2: 2.82702	Sterimol/B3: 3.42725
Sterimol/B4: 11.0133	Sterimol/L: 17.9602

Surface and Volume Properties
Accessible surface: 666.775	Positive charged surface: 357.926	Negative charged surface: 298.228	Volume: 369.25
Hydrophobic surface: 602.887	Hydrophilic surface: 63.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.