MMsINC Database Search


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MMsINC code: MMs01667921

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc2N=C(C)C(=O)N(c2cc1)CC)C(=O)C

InChI:

InChI=1/C22H22N2O5/c1-5-24-19-8-6-16(11-18(19)23-13(2)21(24)26)22(27)29-12-17-10-15(14(3)25)7-9-20(17)28-4/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.122 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.93231	SlogP: 3.9801	Reactive groups: 0

Topological Properties
Globularity: 0.0131442	Sterimol/B1: 2.0395	Sterimol/B2: 3.3984	Sterimol/B3: 3.57728
Sterimol/B4: 8.4021	Sterimol/L: 17.8267

Surface and Volume Properties
Accessible surface: 685.163	Positive charged surface: 439.217	Negative charged surface: 245.945	Volume: 374.25
Hydrophobic surface: 529.203	Hydrophilic surface: 155.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.