MMsINC Database Search


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MMsINC code: MMs01666577

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CC)c1ccc(cc1OC)CN(C(=O)CCN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C22H24N2O5/c1-4-29-18-10-9-15(13-19(18)28-3)14-23(2)20(25)11-12-24-21(26)16-7-5-6-8-17(16)22(24)27/h5-10,13H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7804 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.0791	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0821499	Sterimol/B1: 2.40736	Sterimol/B2: 4.34939	Sterimol/B3: 4.49023
Sterimol/B4: 8.58162	Sterimol/L: 19.8924

Surface and Volume Properties
Accessible surface: 691.007	Positive charged surface: 475.612	Negative charged surface: 215.394	Volume: 381.625
Hydrophobic surface: 547.167	Hydrophilic surface: 143.84

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.