NCID-ZINC01540998

MMsINC code: MMs02218946

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₆
• SMILES: O=C1NC(=Nc2[nH]cc(c12)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=30.4248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.417 g/mol
• logS: -3.29249
• SlogP: 0.53724
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413866
• Sterimol/B1: 3.0764
• Sterimol/B2: 3.21713
• Sterimol/B3: 4.84605
• Sterimol/B4: 5.97203
• Sterimol/L: 21.1211

Surface and Volume Properties

• Accessible surface: 694.957
• Positive charged surface: 422.285
• Negative charged surface: 272.672
• Volume: 373.125
• Hydrophobic surface: 281.525
• Hydrophilic surface: 413.432

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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