COMGENEX-ZINC04172664

MMsINC code: MMs01130071

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₂
• SMILES: O=C1NC(=NC2=C1CN(CC2)CC(O)CCC=C)Cc1cc(ccc1)C
• InChI: InChI=1/C21H27N3O2/c1-3-4-8-17(25)13-24-10-9-19-18(14-24)21(26)23-20(22-19)12-16-7-5-6-15(2)11-16/h3,5-7,11,17,25H,1,4,8-10,12-14H2,2H3,(H,22,23,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=60.5269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.466 g/mol
• logS: -4.21121
• SlogP: 2.35269
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607703
• Sterimol/B1: 2.36263
• Sterimol/B2: 2.53791
• Sterimol/B3: 6.02227
• Sterimol/B4: 8.4783
• Sterimol/L: 19.7571

Surface and Volume Properties

• Accessible surface: 661.058
• Positive charged surface: 463.745
• Negative charged surface: 197.313
• Volume: 361
• Hydrophobic surface: 494.478
• Hydrophilic surface: 166.58

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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