MMsINC Database Search


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MMsINC code: MMs01506482

Type: Neutral
Formula: C₂₂H₂₁N₃O₆

SMILES:

O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21N3O6/c1-24-18(23)17(19(27)25(2)21(24)29)16(26)13-31-20(28)22(30,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,30H,13,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.989 kcal/mol

Physical Properties
Molecular Weight: 423.425 g/mol	logS: -4.32956	SlogP: 1.0404	Reactive groups: 1

Topological Properties
Globularity: 0.103336	Sterimol/B1: 3.47075	Sterimol/B2: 4.50954	Sterimol/B3: 5.69257
Sterimol/B4: 6.46462	Sterimol/L: 17.2012

Surface and Volume Properties
Accessible surface: 682.144	Positive charged surface: 442.743	Negative charged surface: 239.401	Volume: 380.25
Hydrophobic surface: 496.703	Hydrophilic surface: 185.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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.