MMsINC Database Search


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MMsINC code: MMs02067477

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2cc3OCOc3cc2)ccc1

InChI:

InChI=1/C22H20N4O4/c27-22(16-4-6-19-20(13-16)30-14-29-19)23-17-3-1-2-15(12-17)18-5-7-21(25-24-18)26-8-10-28-11-9-26/h1-7,12-13H,8-11,14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.553 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -4.96998	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.0198766	Sterimol/B1: 2.559	Sterimol/B2: 3.03072	Sterimol/B3: 3.28471
Sterimol/B4: 10.152	Sterimol/L: 19.0648

Surface and Volume Properties
Accessible surface: 669.928	Positive charged surface: 438.456	Negative charged surface: 226.065	Volume: 367.625
Hydrophobic surface: 515.356	Hydrophilic surface: 154.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.