NCID-ZINC01663617

MMsINC code: MMs02300002

• Type: Neutral
• Formula: C₂₁H₂₁N₅O₆
• SMILES: O=C1NC(=Nc2nccc(c12)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H21N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,9-10,14H,1,4,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=42.2605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.428 g/mol
• logS: -3.90458
• SlogP: 0.60414
• Reactive groups: 0

Topological Properties

• Globularity: 0.039615
• Sterimol/B1: 2.91831
• Sterimol/B2: 3.72111
• Sterimol/B3: 4.0719
• Sterimol/B4: 6.88945
• Sterimol/L: 20.2617

Surface and Volume Properties

• Accessible surface: 704.177
• Positive charged surface: 445.187
• Negative charged surface: 258.99
• Volume: 386.25
• Hydrophobic surface: 317.425
• Hydrophilic surface: 386.752

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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