MMsINC Database Search


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MMsINC code: MMs00330856

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCCn1c2c(nc1C(O)CC)cccc2)c1ccccc1C

InChI:

InChI=1/C21H26N2O2/c1-3-19(24)21-22-17-11-5-6-12-18(17)23(21)14-8-9-15-25-20-13-7-4-10-16(20)2/h4-7,10-13,19,24H,3,8-9,14-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9424 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.23914	SlogP: 5.00922	Reactive groups: 0

Topological Properties
Globularity: 0.0859821	Sterimol/B1: 2.11404	Sterimol/B2: 3.88357	Sterimol/B3: 4.69157
Sterimol/B4: 10.6234	Sterimol/L: 17.1534

Surface and Volume Properties
Accessible surface: 657.287	Positive charged surface: 424.096	Negative charged surface: 233.191	Volume: 352.5
Hydrophobic surface: 576.199	Hydrophilic surface: 81.088

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.