MMsINC Database Search


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MMsINC code: MMs00330854

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCCn1c2c(nc1C(O)CC)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C22H26N2O2/c1-3-10-17-11-5-8-14-21(17)26-16-9-15-24-19-13-7-6-12-18(19)23-22(24)20(25)4-2/h3,5-8,11-14,20,25H,1,4,9-10,15-16H2,2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1206 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.03506	SlogP: 5.03917	Reactive groups: 0

Topological Properties
Globularity: 0.118126	Sterimol/B1: 2.1411	Sterimol/B2: 3.58886	Sterimol/B3: 5.11255
Sterimol/B4: 10.4088	Sterimol/L: 15.7671

Surface and Volume Properties
Accessible surface: 672.362	Positive charged surface: 425.193	Negative charged surface: 247.17	Volume: 366.5
Hydrophobic surface: 542.945	Hydrophilic surface: 129.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.