MMsINC Database Search


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MMsINC code: MMs00866880

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(c1ccc(cc1)C(=O)N(CC)CC)c1ccc(cc1)C(=O)N(CC)CC

InChI:

InChI=1/C22H28N2O3/c1-5-23(6-2)21(25)17-9-13-19(14-10-17)27-20-15-11-18(12-16-20)22(26)24(7-3)8-4/h9-16H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.655 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.55671	SlogP: 4.4429	Reactive groups: 0

Topological Properties
Globularity: 0.0613255	Sterimol/B1: 2.10303	Sterimol/B2: 3.78552	Sterimol/B3: 4.26421
Sterimol/B4: 7.81932	Sterimol/L: 18.2217

Surface and Volume Properties
Accessible surface: 664.827	Positive charged surface: 433.552	Negative charged surface: 231.275	Volume: 377.875
Hydrophobic surface: 523.445	Hydrophilic surface: 141.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.