BACHEM-ZINC04899835

MMsINC code: MMs00485394

• Type: Neutral
• Formula: C₁₉H₂₉N₅O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCNC(N)=N)CC
• InChI: InChI=1/C19H29N5O4/c1-3-28-18(27)15(10-7-11-22-19(20)21)24-17(26)16(23-13(2)25)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,23,25)(H,24,26)(H4,20,21,22)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=41.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.472 g/mol
• logS: -3.23187
• SlogP: 0.04494
• Reactive groups: 0

Topological Properties

• Globularity: 0.15409
• Sterimol/B1: 2.45891
• Sterimol/B2: 4.21656
• Sterimol/B3: 6.21915
• Sterimol/B4: 12.4477
• Sterimol/L: 16.8141

Surface and Volume Properties

• Accessible surface: 727.104
• Positive charged surface: 494.736
• Negative charged surface: 232.368
• Volume: 382.375
• Hydrophobic surface: 472.365
• Hydrophilic surface: 254.739

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0