MMsINC Database Search


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MMsINC code: MMs02088212

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C22H22N4O3/c27-22(16-29-19-4-2-1-3-5-19)23-18-8-6-17(7-9-18)20-10-11-21(25-24-20)26-12-14-28-15-13-26/h1-11H,12-16H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.723 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.0917	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.00927537	Sterimol/B1: 2.82017	Sterimol/B2: 3.04351	Sterimol/B3: 3.62725
Sterimol/B4: 5.0448	Sterimol/L: 23.6553

Surface and Volume Properties
Accessible surface: 684.225	Positive charged surface: 441.417	Negative charged surface: 237.4	Volume: 372.375
Hydrophobic surface: 565.008	Hydrophilic surface: 119.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.