NCID-ZINC05493453

MMsINC code: MMs02466899

• 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)=204.961 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: 0.0611761
• Sterimol/B1: 3.20964
• Sterimol/B2: 3.51735
• Sterimol/B3: 4.4205
• Sterimol/B4: 7.24286
• Sterimol/L: 19.4535

Surface and Volume Properties

• Accessible surface: 648.145
• Positive charged surface: 515.67
• Negative charged surface: 132.475
• Volume: 394.75
• Hydrophobic surface: 480.607
• Hydrophilic surface: 167.538

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