COMGENEX-ZINC06690810

MMsINC code: MMs01186352

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₃
• SMILES: OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)NCCC)C
• InChI: InChI=1/C18H24N4O3/c1-3-8-19-18(25)20-11(2)16-21-14-9-13(17(23)24)6-7-15(14)22(16)10-12-4-5-12/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,23,24)(H2,19,20,25)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=12.4056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.415 g/mol
• logS: -2.97206
• SlogP: 3.2766
• Reactive groups: 1

Topological Properties

• Globularity: 0.102396
• Sterimol/B1: 2.836
• Sterimol/B2: 5.17476
• Sterimol/B3: 6.10726
• Sterimol/B4: 7.13193
• Sterimol/L: 18.2804

Surface and Volume Properties

• Accessible surface: 634.779
• Positive charged surface: 427.806
• Negative charged surface: 206.973
• Volume: 337.75
• Hydrophobic surface: 385.729
• Hydrophilic surface: 249.05

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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