PUBCHEM-ZINC03870062

MMsINC code: MMs03079193

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₆
• SMILES: O=C1N=C(NC=2NCC3N(C1=2)CN(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=145.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.447 g/mol
• logS: -2.64538
• SlogP: -1.6007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393097
• Sterimol/B1: 2.376
• Sterimol/B2: 3.69176
• Sterimol/B3: 4.52932
• Sterimol/B4: 8.38592
• Sterimol/L: 20.0371

Surface and Volume Properties

• Accessible surface: 715.65
• Positive charged surface: 474.817
• Negative charged surface: 240.833
• Volume: 394.125
• Hydrophobic surface: 284.568
• Hydrophilic surface: 431.082

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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