PUBCHEM-ZINC03870251

MMsINC code: MMs03079401

• Type: Neutral
• Formula: C₁₉H₂₃N₇O₆
• SMILES: O=C1N=C(NC=2NCC(NC1=2)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=94.8401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.436 g/mol
• logS: -2.52914
• SlogP: -1.6787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759191
• Sterimol/B1: 2.2771
• Sterimol/B2: 2.88043
• Sterimol/B3: 6.17405
• Sterimol/B4: 8.91789
• Sterimol/L: 17.2878

Surface and Volume Properties

• Accessible surface: 720.394
• Positive charged surface: 476.116
• Negative charged surface: 244.278
• Volume: 385.375
• Hydrophobic surface: 271.355
• Hydrophilic surface: 449.039

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0