MMsINC Database Search


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MMsINC code: MMs00403773

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCn1c2c(nc1C(O)CC)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H26N2O2/c1-3-16-10-12-17(13-11-16)25-15-7-14-23-19-9-6-5-8-18(19)22-21(23)20(24)4-2/h5-6,8-13,20,24H,3-4,7,14-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1483 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.86604	SlogP: 4.87307	Reactive groups: 0

Topological Properties
Globularity: 0.0491349	Sterimol/B1: 3.10237	Sterimol/B2: 4.49297	Sterimol/B3: 5.661
Sterimol/B4: 6.83178	Sterimol/L: 18.8399

Surface and Volume Properties
Accessible surface: 654.672	Positive charged surface: 419.193	Negative charged surface: 235.48	Volume: 352
Hydrophobic surface: 540.3	Hydrophilic surface: 114.372

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.