MMsINC Database Search


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MMsINC code: MMs00245229

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCO

InChI:

InChI=1/C22H24N2O5/c1-14-4-5-15-9-17(21(26)23-20(15)8-14)13-24(6-7-25)22(27)16-10-18(28-2)12-19(11-16)29-3/h4-5,8-12,25H,6-7,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.65 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.4314	SlogP: 2.48242	Reactive groups: 0

Topological Properties
Globularity: 0.120135	Sterimol/B1: 2.56112	Sterimol/B2: 4.51746	Sterimol/B3: 4.62284
Sterimol/B4: 7.54946	Sterimol/L: 18.6336

Surface and Volume Properties
Accessible surface: 658.896	Positive charged surface: 483.222	Negative charged surface: 175.673	Volume: 374.75
Hydrophobic surface: 521.817	Hydrophilic surface: 137.079

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.