NIH-ZINC04039073

MMsINC code: MMs02528231

• Type: Neutral
• Formula: C₂₄H₂₅N₅O₄
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2n3c(nc2C)C=CC=C3)=C(O)C1=O)c1ccncc1
• InChI: InChI=1/C24H25N5O4/c1-16-20(28-9-3-2-4-18(28)26-16)22(30)19-21(17-5-7-25-8-6-17)29(24(32)23(19)31)11-10-27-12-14-33-15-13-27/h2-9,21,31H,10-15H2,1H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=116.345 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: 0.111686
• Sterimol/B1: 2.56774
• Sterimol/B2: 4.18802
• Sterimol/B3: 5.27111
• Sterimol/B4: 8.92471
• Sterimol/L: 18.226

Surface and Volume Properties

• Accessible surface: 699.789
• Positive charged surface: 487.684
• Negative charged surface: 212.105
• Volume: 416
• Hydrophobic surface: 555.799
• Hydrophilic surface: 143.99

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