ANALYTICONDISCOVERY-ZINC08299842

MMsINC code: MMs00041206

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₄
• SMILES: O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C1(O)CCCC1
• InChI: InChI=1/C24H31N5O4/c30-23(25-11-16-3-4-20-21(9-16)33-15-32-20)19-13-28-8-5-17(19)10-18(28)12-29-14-22(26-27-29)24(31)6-1-2-7-24/h3-4,9,14,17-19,31H,1-2,5-8,10-13,15H2,(H,25,30)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=105.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.543 g/mol
• logS: -2.44254
• SlogP: 2.6395
• Reactive groups: 0

Topological Properties

• Globularity: 0.0922815
• Sterimol/B1: 3.9781
• Sterimol/B2: 4.03152
• Sterimol/B3: 6.44368
• Sterimol/B4: 9.28589
• Sterimol/L: 16.5403

Surface and Volume Properties

• Accessible surface: 725.933
• Positive charged surface: 525.424
• Negative charged surface: 200.509
• Volume: 426.375
• Hydrophobic surface: 559.305
• Hydrophilic surface: 166.628

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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