SIAL-ZINC05273717

MMsINC code: MMs03927143

• Type: Neutral
• Formula: C₂₂H₃₂N₈O₅
• SMILES: O=C1NC(CC1)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C22H32N8O5/c23-19(33)16(11-13-5-2-1-3-6-13)30-21(35)14(7-4-10-26-22(24)25)29-18(32)12-27-20(34)15-8-9-17(31)28-15/h1-3,5-6,14-16H,4,7-12H2,(H2,23,33)(H,27,34)(H,28,31)(H,29,32)(H,30,35)(H4,24,25,26)/t14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=61.6244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.549 g/mol
• logS: -3.34536
• SlogP: -2.65796
• Reactive groups: 0

Topological Properties

• Globularity: 0.121627
• Sterimol/B1: 2.50182
• Sterimol/B2: 2.88947
• Sterimol/B3: 7.86961
• Sterimol/B4: 11.7648
• Sterimol/L: 19.2536

Surface and Volume Properties

• Accessible surface: 839.401
• Positive charged surface: 558.663
• Negative charged surface: 280.738
• Volume: 450.625
• Hydrophobic surface: 417.092
• Hydrophilic surface: 422.309

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• 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