NCID-ZINC06002540

MMsINC code: MMs02514528

• Type: Neutral
• Formula: C₂₅H₃₉N₅O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NCC(=O)NC(NC(=O)C(NC=O)CC(C)C)Cc1ccccc1)C
• InChI: InChI=1/C25H39N5O6/c1-16(2)12-19(27-15-31)23(34)30-20(13-18-10-8-7-9-11-18)29-21(32)14-26-22(33)17(3)28-24(35)36-25(4,5)6/h7-11,15-17,19-20H,12-14H2,1-6H3,(H,26,33)(H,27,31)(H,28,35)(H,29,32)(H,30,34)/t17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=93.6056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.616 g/mol
• logS: -5.00485
• SlogP: 0.97767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525519
• Sterimol/B1: 2.40485
• Sterimol/B2: 3.21134
• Sterimol/B3: 6.02102
• Sterimol/B4: 11.3952
• Sterimol/L: 22.2471

Surface and Volume Properties

• Accessible surface: 882.539
• Positive charged surface: 601.179
• Negative charged surface: 281.36
• Volume: 499.125
• Hydrophobic surface: 570.307
• Hydrophilic surface: 312.232

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