PUBCHEM-ZINC06444042

MMsINC code: MMs03734836

• Type: Ionized
• Formula: C₃₄H₄₈N₄O₄+2
• SMILES: O(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)c1ccc(OCC(O)C[NH+]2CCN(CC2)c2ccccc2C)cc1
• InChI: InChI=1/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/p+2/t29-,30+

Potential Energy
Epot(MMFF94)=219.242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.782 g/mol
• logS: -4.88968
• SlogP: 0.59304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0159497
• Sterimol/B1: 2.43286
• Sterimol/B2: 2.75939
• Sterimol/B3: 5.41484
• Sterimol/B4: 6.85964
• Sterimol/L: 33.4501

Surface and Volume Properties

• Accessible surface: 1000.41
• Positive charged surface: 741.677
• Negative charged surface: 258.729
• Volume: 598.5
• Hydrophobic surface: 876.214
• Hydrophilic surface: 124.196

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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