MMsINC Database Search


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MMsINC code: MMs00785558

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.078 kcal/mol

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

Topological Properties
Globularity: 0.138953	Sterimol/B1: 2.13296	Sterimol/B2: 3.51847	Sterimol/B3: 6.04104
Sterimol/B4: 8.59664	Sterimol/L: 17.1132

Surface and Volume Properties
Accessible surface: 643.67	Positive charged surface: 436.184	Negative charged surface: 207.487	Volume: 373.25
Hydrophobic surface: 523.334	Hydrophilic surface: 120.336

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:

MMs00785557
CHEMBRIDGE-ZINC04756226