CHEMBRIDGE-ZINC04809859

MMsINC code: MMs00788417

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₃
• SMILES: O=C1C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CCN(C)C)C1=O)c1cccnc1
• InChI: InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,17,19H,11-12H2,1-4H3/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=87.3679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.485 g/mol
• logS: -2.11479
• SlogP: 2.08272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882474
• Sterimol/B1: 3.42678
• Sterimol/B2: 4.61079
• Sterimol/B3: 5.25405
• Sterimol/B4: 6.85067
• Sterimol/L: 17.9547

Surface and Volume Properties

• Accessible surface: 678.334
• Positive charged surface: 459.394
• Negative charged surface: 218.94
• Volume: 403.625
• Hydrophobic surface: 559.423
• Hydrophilic surface: 118.911

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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