MMsINC Database Search


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MMsINC code: MMs03004626

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C24H21N3O2/c1-17-21(15-25-26-24(29)20-12-6-8-14-23(20)28)19-11-5-7-13-22(19)27(17)16-18-9-3-2-4-10-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.821 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.4414	SlogP: 4.73392	Reactive groups: 0

Topological Properties
Globularity: 0.0541241	Sterimol/B1: 2.20875	Sterimol/B2: 2.62595	Sterimol/B3: 5.97633
Sterimol/B4: 8.39037	Sterimol/L: 18.7794

Surface and Volume Properties
Accessible surface: 665.969	Positive charged surface: 369.916	Negative charged surface: 290.237	Volume: 380.875
Hydrophobic surface: 547.551	Hydrophilic surface: 118.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.