MMsINC Database Search


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

MMsINC code: MMs00431771

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

O1C(=NN(CC(=O)N2CCCc3c2cccc3)C1=O)c1nccc2c1cccc2

InChI:

InChI=1/C22H18N4O3/c27-19(25-13-5-8-16-7-2-4-10-18(16)25)14-26-22(28)29-21(24-26)20-17-9-3-1-6-15(17)11-12-23-20/h1-4,6-7,9-12H,5,8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.292 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -5.61363	SlogP: 3.32797	Reactive groups: 0

Topological Properties
Globularity: 0.124939	Sterimol/B1: 2.51843	Sterimol/B2: 4.3043	Sterimol/B3: 5.56703
Sterimol/B4: 8.3894	Sterimol/L: 17.2098

Surface and Volume Properties
Accessible surface: 638.256	Positive charged surface: 383.739	Negative charged surface: 243.445	Volume: 354.375
Hydrophobic surface: 517.151	Hydrophilic surface: 121.105

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.