MMsINC Database Search


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MMsINC code: MMs00159396

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1cc(OC)cc(OC)c1)c1cc(ccc1)C

InChI:

InChI=1/C22H26N2O5/c1-16-5-4-6-18(11-16)29-15-21(25)23-7-9-24(10-8-23)22(26)17-12-19(27-2)14-20(13-17)28-3/h4-6,11-14H,7-10,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.244 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.05984	SlogP: 2.37562	Reactive groups: 0

Topological Properties
Globularity: 0.0415354	Sterimol/B1: 3.59898	Sterimol/B2: 4.05074	Sterimol/B3: 4.55189
Sterimol/B4: 6.9332	Sterimol/L: 20.353

Surface and Volume Properties
Accessible surface: 703.473	Positive charged surface: 501.387	Negative charged surface: 202.086	Volume: 384.375
Hydrophobic surface: 608.645	Hydrophilic surface: 94.828

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.