NCID-ZINC04822412

MMsINC code: MMs02409612

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₆
• SMILES: O=C1NC(=NC=2NCC(NC1=2)CCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H25N7O6/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/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=70.5394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.463 g/mol
• logS: -2.73091
• SlogP: -1.2886
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575643
• Sterimol/B1: 2.27951
• Sterimol/B2: 2.33713
• Sterimol/B3: 6.00169
• Sterimol/B4: 8.76311
• Sterimol/L: 19.7633

Surface and Volume Properties

• Accessible surface: 751.931
• Positive charged surface: 504.273
• Negative charged surface: 247.658
• Volume: 402.875
• Hydrophobic surface: 291.951
• Hydrophilic surface: 459.98

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