MMsINC Database Search


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MMsINC code: MMs03788488

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC1CCN(CC1)C(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C22H28N2O5/c1-26-17-5-6-21(29-4)20(14-17)23-16-7-9-24(10-8-16)22(25)15-11-18(27-2)13-19(12-15)28-3/h5-6,11-14,16,23H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.754 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.76972	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0972108	Sterimol/B1: 2.4106	Sterimol/B2: 4.05985	Sterimol/B3: 5.20324
Sterimol/B4: 8.62178	Sterimol/L: 17.8827

Surface and Volume Properties
Accessible surface: 698.699	Positive charged surface: 562.18	Negative charged surface: 136.519	Volume: 390.875
Hydrophobic surface: 618.824	Hydrophilic surface: 79.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.