MMsINC Database Search


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MMsINC code: MMs01065784

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C24H22N4O2/c1-16-6-12-21(13-7-16)28-24(27-14-4-5-15-27)22(17(2)26-28)23(30)25-20-10-8-19(9-11-20)18(3)29/h4-15H,1-3H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.268 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.08071	SlogP: 4.73474	Reactive groups: 0

Topological Properties
Globularity: 0.0474432	Sterimol/B1: 3.21239	Sterimol/B2: 3.94574	Sterimol/B3: 4.36819
Sterimol/B4: 7.3105	Sterimol/L: 20.3157

Surface and Volume Properties
Accessible surface: 695.568	Positive charged surface: 387.359	Negative charged surface: 308.209	Volume: 388.25
Hydrophobic surface: 592.485	Hydrophilic surface: 103.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.