NIH-ZINC04038838

MMsINC code: MMs02528157

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₄
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2n3c(nc2C)C(=CC=C3)C)=C(O)C1=O)c1ccncc1
• InChI: InChI=1/C25H27N5O4/c1-16-4-3-9-29-20(17(2)27-24(16)29)22(31)19-21(18-5-7-26-8-6-18)30(25(33)23(19)32)11-10-28-12-14-34-15-13-28/h3-9,21,32H,10-15H2,1-2H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=119.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.522 g/mol
• logS: -2.50793
• SlogP: 2.48012
• Reactive groups: 1

Topological Properties

• Globularity: 0.0969488
• Sterimol/B1: 3.14352
• Sterimol/B2: 3.66285
• Sterimol/B3: 6.70933
• Sterimol/B4: 6.84147
• Sterimol/L: 19.5159

Surface and Volume Properties

• Accessible surface: 705.634
• Positive charged surface: 494.322
• Negative charged surface: 211.311
• Volume: 432.25
• Hydrophobic surface: 567.296
• Hydrophilic surface: 138.338

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