MMsINC Database Search


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MMsINC code: MMs03780517

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O1CCNC1c1ccc(OCCCCCCCc2onc(c2)C)cc1

InChI:

InChI=1/C20H28N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15,20-21H,2-7,12-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5168 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.92575	SlogP: 4.26889	Reactive groups: 0

Topological Properties
Globularity: 0.017586	Sterimol/B1: 2.57944	Sterimol/B2: 4.09126	Sterimol/B3: 4.3838
Sterimol/B4: 4.46498	Sterimol/L: 24.2936

Surface and Volume Properties
Accessible surface: 696.523	Positive charged surface: 508.195	Negative charged surface: 188.327	Volume: 355.25
Hydrophobic surface: 626.993	Hydrophilic surface: 69.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.