MICROSOURCE-ZINC03979108

MMsINC code: MMs02189560

• Type: Ionized
• Formula: C₂₀H₃₉N₈O₅+3
• SMILES: O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])Cc1[nH+]c[nH]c1
• InChI: InChI=1/C20H36N8O5/c21-7-3-1-5-14(23)18(30)25-11-17(29)27-16(9-13-10-24-12-26-13)19(31)28-15(20(32)33)6-2-4-8-22/h10,12,14-16H,1-9,11,21-23H2,(H,24,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)/p+3/t14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=67.6553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.583 g/mol
• logS: -1.13819
• SlogP: -6.35813
• Reactive groups: 0

Topological Properties

• Globularity: 0.082744
• Sterimol/B1: 3.14473
• Sterimol/B2: 4.96339
• Sterimol/B3: 5.85414
• Sterimol/B4: 9.06859
• Sterimol/L: 23.7172

Surface and Volume Properties

• Accessible surface: 868.03
• Positive charged surface: 730.037
• Negative charged surface: 137.992
• Volume: 460.875
• Hydrophobic surface: 368.023
• Hydrophilic surface: 500.007

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 5
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0