PUBCHEM-ZINC03925361

MMsINC code: MMs03084716

• Type: Neutral
• Formula: C₃₄H₄₂N₄O₆
• SMILES: O1CC1C(=O)CCCCCC1NC(=O)C2N(CCCC2)C(=O)C(NC(=O)C(NC1=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1

Potential Energy
Epot(MMFF94)=204.698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.732 g/mol
• logS: -6.36184
• SlogP: 2.23924
• Reactive groups: 1

Topological Properties

• Globularity: 0.119888
• Sterimol/B1: 2.54649
• Sterimol/B2: 4.14048
• Sterimol/B3: 5.1947
• Sterimol/B4: 13.883
• Sterimol/L: 20.7141

Surface and Volume Properties

• Accessible surface: 909.984
• Positive charged surface: 586.075
• Negative charged surface: 323.909
• Volume: 579.5
• Hydrophobic surface: 764.01
• Hydrophilic surface: 145.974

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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