NCID-ZINC04821985

MMsINC code: MMs02409507

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=69.0286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.431 g/mol
• logS: -2.08681
• SlogP: -0.13143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647529
• Sterimol/B1: 2.84795
• Sterimol/B2: 4.76299
• Sterimol/B3: 4.80949
• Sterimol/B4: 8.90078
• Sterimol/L: 19.9251

Surface and Volume Properties

• Accessible surface: 743.831
• Positive charged surface: 472.327
• Negative charged surface: 271.504
• Volume: 391.75
• Hydrophobic surface: 297.404
• Hydrophilic surface: 446.427

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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