NCID-ZINC03925368

MMsINC code: MMs02381916

• Type: Neutral
• Formula: C₃₃H₄₀N₄O₆
• SMILES: O1CC1C(=O)CCCCCC1NC(=O)C2N(CCC2)C(=O)C(NC(=O)C(NC1=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1

Potential Energy
Epot(MMFF94)=213.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.705 g/mol
• logS: -6.16007
• SlogP: 1.84914
• Reactive groups: 1

Topological Properties

• Globularity: 0.215799
• Sterimol/B1: 2.097
• Sterimol/B2: 3.80925
• Sterimol/B3: 7.23986
• Sterimol/B4: 12.5404
• Sterimol/L: 19.0873

Surface and Volume Properties

• Accessible surface: 890.14
• Positive charged surface: 529.089
• Negative charged surface: 361.051
• Volume: 564.125
• Hydrophobic surface: 714.461
• Hydrophilic surface: 175.679

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