IBS-ZINC04039812

MMsINC code: MMs01876669

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₃
• SMILES: OC1=C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CCN(C)C)C1=O)c1ccncc1
• InChI: InChI=1/C23H25N5O3/c1-14-6-5-11-27-18(15(2)25-22(14)27)20(29)17-19(16-7-9-24-10-8-16)28(13-12-26(3)4)23(31)21(17)30/h5-11,19,30H,12-13H2,1-4H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=98.8353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.485 g/mol
• logS: -2.21645
• SlogP: 2.70952
• Reactive groups: 1

Topological Properties

• Globularity: 0.102669
• Sterimol/B1: 2.55014
• Sterimol/B2: 3.8849
• Sterimol/B3: 6.23609
• Sterimol/B4: 6.47537
• Sterimol/L: 18.4275

Surface and Volume Properties

• Accessible surface: 662.637
• Positive charged surface: 462.482
• Negative charged surface: 200.155
• Volume: 399.625
• Hydrophobic surface: 535.455
• Hydrophilic surface: 127.182

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1