MMsINC Database Search


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MMsINC code: MMs02254609

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

OCCN(CCO)c1ccc(cc1)Cc1ccc(N(CCO)CCO)cc1

InChI:

InChI=1/C21H30N2O4/c24-13-9-22(10-14-25)20-5-1-18(2-6-20)17-19-3-7-21(8-4-19)23(11-15-26)12-16-27/h1-8,24-27H,9-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.114 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -2.54592	SlogP: 0.85937	Reactive groups: 0

Topological Properties
Globularity: 0.11407	Sterimol/B1: 3.17631	Sterimol/B2: 3.38282	Sterimol/B3: 5.46308
Sterimol/B4: 6.95473	Sterimol/L: 18.755

Surface and Volume Properties
Accessible surface: 672.593	Positive charged surface: 536.813	Negative charged surface: 135.78	Volume: 381.625
Hydrophobic surface: 471.277	Hydrophilic surface: 201.316

Pharmacophoric Properties
Hydrogen bond donors: 4	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.