MMsINC Database Search


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MMsINC code: MMs03513484

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H23N3O4/c1-3-29-22(27)19-15-23-25(17-7-5-4-6-8-17)21(19)24-20(26)14-11-16-9-12-18(28-2)13-10-16/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.281 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.52275	SlogP: 3.62887	Reactive groups: 0

Topological Properties
Globularity: 0.045046	Sterimol/B1: 2.56515	Sterimol/B2: 3.17531	Sterimol/B3: 3.61565
Sterimol/B4: 11.3418	Sterimol/L: 19.1356

Surface and Volume Properties
Accessible surface: 697.354	Positive charged surface: 468.504	Negative charged surface: 228.85	Volume: 378.375
Hydrophobic surface: 591.438	Hydrophilic surface: 105.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.