MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00640777

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(Cc1cccnc1)C2=O)C

InChI:

InChI=1/C22H17N3O4/c1-13-4-7-19(26)18(9-13)24-20(27)15-5-6-16-17(10-15)22(29)25(21(16)28)12-14-3-2-8-23-11-14/h2-11,26H,12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3152 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -4.52645	SlogP: 3.41052	Reactive groups: 0

Topological Properties
Globularity: 0.038837	Sterimol/B1: 2.05389	Sterimol/B2: 3.75863	Sterimol/B3: 4.08096
Sterimol/B4: 7.36538	Sterimol/L: 18.9088

Surface and Volume Properties
Accessible surface: 635.352	Positive charged surface: 388.607	Negative charged surface: 246.746	Volume: 355
Hydrophobic surface: 465.261	Hydrophilic surface: 170.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.