MMsINC Database Search


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MMsINC code: MMs01415294

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(CC)c1ncccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C22H21N3O4/c1-3-29-22-19(5-4-14-23-22)21(27)25-16-8-6-15(7-9-16)20(26)24-17-10-12-18(28-2)13-11-17/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.08 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.80595	SlogP: 3.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0097194	Sterimol/B1: 2.33381	Sterimol/B2: 2.54497	Sterimol/B3: 3.03195
Sterimol/B4: 8.9235	Sterimol/L: 22.3772

Surface and Volume Properties
Accessible surface: 699.597	Positive charged surface: 469.09	Negative charged surface: 230.507	Volume: 371.125
Hydrophobic surface: 581.046	Hydrophilic surface: 118.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.