NIH-ZINC04039051

MMsINC code: MMs02528221

• Type: Neutral
• Formula: C₂₄H₂₅N₅O₄
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2n3c(nc2C)C=CC=C3)=C(O)C1=O)c1cccnc1
• InChI: InChI=1/C24H25N5O4/c1-16-20(28-8-3-2-6-18(28)26-16)22(30)19-21(17-5-4-7-25-15-17)29(24(32)23(19)31)10-9-27-11-13-33-14-12-27/h2-8,15,21,31H,9-14H2,1H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=117.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.495 g/mol
• logS: -2.49098
• SlogP: 2.09002
• Reactive groups: 1

Topological Properties

• Globularity: 0.0828237
• Sterimol/B1: 2.13916
• Sterimol/B2: 3.5701
• Sterimol/B3: 5.09953
• Sterimol/B4: 8.65971
• Sterimol/L: 19.3259

Surface and Volume Properties

• Accessible surface: 686.972
• Positive charged surface: 468.03
• Negative charged surface: 218.941
• Volume: 413.375
• Hydrophobic surface: 548.294
• Hydrophilic surface: 138.678

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 0