MMsINC Database Search


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MMsINC code: MMs03513465

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C22H21N3O4/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/h4-15H,3H2,1-2H3,(H,24,26)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.285 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.08518	SlogP: 3.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0483659	Sterimol/B1: 2.57376	Sterimol/B2: 3.43569	Sterimol/B3: 3.82263
Sterimol/B4: 12.0395	Sterimol/L: 18.2954

Surface and Volume Properties
Accessible surface: 698.328	Positive charged surface: 449.634	Negative charged surface: 248.694	Volume: 375.375
Hydrophobic surface: 590.824	Hydrophilic surface: 107.504

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.