ANALYTICONDISCOVERY-ZINC04201018

MMsINC code: MMs00029723

• Type: Neutral
• Formula: C₂₉H₅₂N₆O₅
• SMILES: O=C(NC(CCCNC(=O)CC(C)(C)C)C(=O)N)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)CC(C)(C)C
• InChI: InChI=1/C29H52N6O5/c1-28(2,3)17-22(36)31-15-10-13-21(25(30)38)33-26(39)24-20(14-16-35(24)23(37)18-29(4,5)6)34-27(40)32-19-11-8-7-9-12-19/h19-21,24H,7-18H2,1-6H3,(H2,30,38)(H,31,36)(H,33,39)(H2,32,34,40)/t20-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=94.1695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.772 g/mol
• logS: -6.02948
• SlogP: 2.3267
• Reactive groups: 1

Topological Properties

• Globularity: 0.151609
• Sterimol/B1: 4.39068
• Sterimol/B2: 4.76555
• Sterimol/B3: 6.57525
• Sterimol/B4: 13.2659
• Sterimol/L: 19.8714

Surface and Volume Properties

• Accessible surface: 978.075
• Positive charged surface: 743.986
• Negative charged surface: 234.089
• Volume: 571.75
• Hydrophobic surface: 683.17
• Hydrophilic surface: 294.905

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0