NCID-ZINC05493455

MMsINC code: MMs02466903

• Type: Neutral
• Formula: C₂₁H₃₉N₃O₃
• SMILES: O=C1NCCCCNCCCN2C(C1)CC=CC2C(O)C(O)CCCCC
• InChI: InChI=1/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=158.049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.561 g/mol
• logS: -2.27015
• SlogP: 1.5674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714407
• Sterimol/B1: 3.21364
• Sterimol/B2: 3.43434
• Sterimol/B3: 4.52833
• Sterimol/B4: 8.25066
• Sterimol/L: 18.9479

Surface and Volume Properties

• Accessible surface: 657.781
• Positive charged surface: 522.247
• Negative charged surface: 135.533
• Volume: 398.5
• Hydrophobic surface: 495.29
• Hydrophilic surface: 162.491

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1