MMsINC Database Search


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MMsINC code: MMs00978134

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O1c2c(ccc(NC(=O)c3c4c(CN(CCOC)C4=O)ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C22H20N2O5/c1-13-10-19(25)29-18-11-15(6-7-16(13)18)23-21(26)17-5-3-4-14-12-24(8-9-28-2)22(27)20(14)17/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.37 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.37657	SlogP: 3.1298	Reactive groups: 0

Topological Properties
Globularity: 0.0358675	Sterimol/B1: 3.26447	Sterimol/B2: 4.05692	Sterimol/B3: 5.68376
Sterimol/B4: 6.64334	Sterimol/L: 18.5685

Surface and Volume Properties
Accessible surface: 649.381	Positive charged surface: 435.35	Negative charged surface: 214.031	Volume: 361.625
Hydrophobic surface: 523.001	Hydrophilic surface: 126.38

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.