ENAMINE-ZINC07006529

MMsINC code: MMs01719585

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅
• SMILES: O=C1N(CC(=O)NC(=O)NCCOC)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H21N5O5/c1-28-7-6-19-17(26)22-15(24)10-23-16(25)14(21-18(23)27)8-11-9-20-13-5-3-2-4-12(11)13/h2-5,9,14,20H,6-8,10H2,1H3,(H,21,27)(H2,19,22,24,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=23.4194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.396 g/mol
• logS: -2.6975
• SlogP: 0.10297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313112
• Sterimol/B1: 2.56118
• Sterimol/B2: 4.48894
• Sterimol/B3: 4.7841
• Sterimol/B4: 5.26183
• Sterimol/L: 21.7528

Surface and Volume Properties

• Accessible surface: 672.105
• Positive charged surface: 458.521
• Negative charged surface: 208.455
• Volume: 347.375
• Hydrophobic surface: 424.511
• Hydrophilic surface: 247.594

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1