MMsINC Database Search


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MMsINC code: MMs02856187

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NCCCC)cc1)CC(O)CNc1ccccc1

InChI:

InChI=1/C20H26N2O3/c1-2-3-13-21-18-11-9-16(10-12-18)20(24)25-15-19(23)14-22-17-7-5-4-6-8-17/h4-12,19,21-23H,2-3,13-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1601 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.99553	SlogP: 3.5284	Reactive groups: 0

Topological Properties
Globularity: 0.00877651	Sterimol/B1: 2.41699	Sterimol/B2: 2.75265	Sterimol/B3: 3.5584
Sterimol/B4: 7.05076	Sterimol/L: 23.6815

Surface and Volume Properties
Accessible surface: 680.63	Positive charged surface: 455.314	Negative charged surface: 225.317	Volume: 353.375
Hydrophobic surface: 543.901	Hydrophilic surface: 136.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.