MMsINC Database Search


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MMsINC code: MMs02088377

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1nnc(OC)cc1

InChI:

InChI=1/C22H23N3O4/c1-4-28-19-11-9-16(14-20(19)29-5-2)22(26)23-17-8-6-7-15(13-17)18-10-12-21(27-3)25-24-18/h6-14H,4-5H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.484 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.60155	SlogP: 4.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0360301	Sterimol/B1: 2.36756	Sterimol/B2: 4.681	Sterimol/B3: 5.75236
Sterimol/B4: 7.14251	Sterimol/L: 19.6421

Surface and Volume Properties
Accessible surface: 719.112	Positive charged surface: 471.48	Negative charged surface: 241.905	Volume: 379.25
Hydrophobic surface: 571.317	Hydrophilic surface: 147.795

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.