MMsINC Database Search


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MMsINC code: MMs01680405

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O1CCOc2c1cc(N1CC(CC1=O)C(=O)N1CCN(CC1)c1ncccc1)cc2

InChI:

InChI=1/C22H24N4O4/c27-21-13-16(15-26(21)17-4-5-18-19(14-17)30-12-11-29-18)22(28)25-9-7-24(8-10-25)20-3-1-2-6-23-20/h1-6,14,16H,7-13,15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.934 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -2.50811	SlogP: 1.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0350434	Sterimol/B1: 2.33844	Sterimol/B2: 3.42096	Sterimol/B3: 4.59454
Sterimol/B4: 6.70463	Sterimol/L: 21.1338

Surface and Volume Properties
Accessible surface: 664.619	Positive charged surface: 487.712	Negative charged surface: 176.906	Volume: 379.125
Hydrophobic surface: 559.675	Hydrophilic surface: 104.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.