NCID-ZINC05842060

MMsINC code: MMs02505845

• Type: Neutral
• Formula: C₃₂H₄₀N₄O₆
• SMILES: O=C1c2c(ccc(NC(=O)CCN3CCCCC3CO)c2)C(=O)c2c1ccc(NC(=O)CCN1CCCCC1CO)c2
• InChI: InChI=1/C32H40N4O6/c37-19-23-5-1-3-13-35(23)15-11-29(39)33-21-7-9-25-27(17-21)31(41)26-10-8-22(18-28(26)32(25)42)34-30(40)12-16-36-14-4-2-6-24(36)20-38/h7-10,17-18,23-24,37-38H,1-6,11-16,19-20H2,(H,33,39)(H,34,40)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=159.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.694 g/mol
• logS: -4.95202
• SlogP: 2.8128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290618
• Sterimol/B1: 2.44429
• Sterimol/B2: 3.5636
• Sterimol/B3: 5.64532
• Sterimol/B4: 6.03415
• Sterimol/L: 28.7725

Surface and Volume Properties

• Accessible surface: 938.881
• Positive charged surface: 691.648
• Negative charged surface: 247.234
• Volume: 544.875
• Hydrophobic surface: 688.363
• Hydrophilic surface: 250.518

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• 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