MMsINC Database Search


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MMsINC code: MMs00785550

Type: Tautomer
Formula: C₂₂H₂₄N₂O₅

SMILES:

o1c(ccc1C)C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,18-19H,9-14H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.544 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.01527	SlogP: 1.96722	Reactive groups: 0

Topological Properties
Globularity: 0.146726	Sterimol/B1: 2.34902	Sterimol/B2: 2.54325	Sterimol/B3: 5.82638
Sterimol/B4: 8.47191	Sterimol/L: 15.9522

Surface and Volume Properties
Accessible surface: 612.269	Positive charged surface: 414.763	Negative charged surface: 197.506	Volume: 372.625
Hydrophobic surface: 495.106	Hydrophilic surface: 117.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00785549
CHEMBRIDGE-ZINC04756225