BACHEM-ZINC04899794

MMsINC code: MMs00485340

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C20H25N5O5/c26-14-5-3-12(4-6-14)8-17(20(29)30)25-19(28)16(9-13-10-21-11-23-13)24-18(27)15-2-1-7-22-15/h3-6,10-11,15-17,22,26H,1-2,7-9H2,(H,21,23)(H,24,27)(H,25,28)(H,29,30)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=103.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.45 g/mol
• logS: -2.30477
• SlogP: -0.29336
• Reactive groups: 0

Topological Properties

• Globularity: 0.198026
• Sterimol/B1: 4.08027
• Sterimol/B2: 5.30098
• Sterimol/B3: 5.66161
• Sterimol/B4: 6.33772
• Sterimol/L: 15.1595

Surface and Volume Properties

• Accessible surface: 688.85
• Positive charged surface: 486.298
• Negative charged surface: 202.552
• Volume: 382.75
• Hydrophobic surface: 434.526
• Hydrophilic surface: 254.324

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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