NIH-ZINC04039079

MMsINC code: MMs02528239

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=117.929 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: 0.0872885
• Sterimol/B1: 2.12324
• Sterimol/B2: 3.71075
• Sterimol/B3: 5.10582
• Sterimol/B4: 8.17383
• Sterimol/L: 19.3317

Surface and Volume Properties

• Accessible surface: 687.13
• Positive charged surface: 477.82
• Negative charged surface: 209.311
• Volume: 416.875
• Hydrophobic surface: 545.578
• Hydrophilic surface: 141.552

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