MMsINC Database Search


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MMsINC code: MMs00936596

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C22H26N2O4/c1-15-11-13-24(14-12-15)22(26)16-7-9-17(10-8-16)23-21(25)20-18(27-2)5-4-6-19(20)28-3/h4-10,15H,11-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.748 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.76514	SlogP: 3.8282	Reactive groups: 0

Topological Properties
Globularity: 0.055361	Sterimol/B1: 2.5597	Sterimol/B2: 4.66611	Sterimol/B3: 5.81542
Sterimol/B4: 7.16936	Sterimol/L: 19.4632

Surface and Volume Properties
Accessible surface: 679.636	Positive charged surface: 495.372	Negative charged surface: 184.263	Volume: 373.875
Hydrophobic surface: 580.29	Hydrophilic surface: 99.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.