ANALYTICONDISCOVERY-ZINC03840124

MMsINC code: MMs00027014

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)C2CCNCC2)C=1)C(=O)N
• InChI: InChI=1/C23H32N4O6/c1-33-16-4-2-13(3-5-16)10-18(21(24)30)27-23(32)15-11-17(20(29)19(28)12-15)26-22(31)14-6-8-25-9-7-14/h2-5,11,14,17-20,25,28-29H,6-10,12H2,1H3,(H2,24,30)(H,26,31)(H,27,32)/t17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=86.9906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.531 g/mol
• logS: -2.31088
• SlogP: -1.25593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849568
• Sterimol/B1: 2.3224
• Sterimol/B2: 2.6571
• Sterimol/B3: 7.10768
• Sterimol/B4: 9.48352
• Sterimol/L: 20.0634

Surface and Volume Properties

• Accessible surface: 758.713
• Positive charged surface: 552.441
• Negative charged surface: 206.272
• Volume: 430.875
• Hydrophobic surface: 479.742
• Hydrophilic surface: 278.971

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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