MMsINC Database Search


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MMsINC code: MMs03780519

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

O1CC(NC1c1ccc(OCCCCCCCc2onc(c2)C)cc1)C

InChI:

InChI=1/C21H30N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17,21-22H,3-8,13,15H2,1-2H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7624 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.25296	SlogP: 4.65739	Reactive groups: 0

Topological Properties
Globularity: 0.016485	Sterimol/B1: 2.66814	Sterimol/B2: 4.06286	Sterimol/B3: 4.64075
Sterimol/B4: 4.92963	Sterimol/L: 24.5661

Surface and Volume Properties
Accessible surface: 724.347	Positive charged surface: 516.789	Negative charged surface: 207.558	Volume: 371.375
Hydrophobic surface: 637.562	Hydrophilic surface: 86.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.