MMsINC Database Search


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MMsINC code: MMs00715147

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCCNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-26-18-10-6-16(7-11-18)20(24)22-14-5-15-23-21(25)17-8-12-19(13-9-17)27-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0926 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.42843	SlogP: 3.0339	Reactive groups: 0

Topological Properties
Globularity: 0.00534589	Sterimol/B1: 2.3757	Sterimol/B2: 2.37573	Sterimol/B3: 2.5639
Sterimol/B4: 8.31838	Sterimol/L: 22.8794

Surface and Volume Properties
Accessible surface: 722.475	Positive charged surface: 475.259	Negative charged surface: 247.216	Volume: 372.875
Hydrophobic surface: 574.134	Hydrophilic surface: 148.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.