SIAL-ZINC02575430

MMsINC code: MMs03914628

• Type: Neutral
• Formula: C₂₁H₂₃N₅O₆
• SMILES: O1C(CO)C(OC(=O)c2ccccc2)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=87.5735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.444 g/mol
• logS: -4.1408
• SlogP: 0.9871
• Reactive groups: 0

Topological Properties

• Globularity: 0.101368
• Sterimol/B1: 2.6256
• Sterimol/B2: 2.64047
• Sterimol/B3: 5.72699
• Sterimol/B4: 9.97054
• Sterimol/L: 14.876

Surface and Volume Properties

• Accessible surface: 726.953
• Positive charged surface: 471.877
• Negative charged surface: 255.076
• Volume: 394
• Hydrophobic surface: 458.506
• Hydrophilic surface: 268.447

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1