NIH-ZINC06577204

MMsINC code: MMs02541483

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₅
• SMILES: O1c2cc(ccc2OC1)CNC(=O)C1CCC(CC1)C\N=C/1\C(N2CCCC2)C(=O)C\1=O
• InChI: InChI=1/C24H29N3O5/c28-22-20(21(23(22)29)27-9-1-2-10-27)25-12-15-3-6-17(7-4-15)24(30)26-13-16-5-8-18-19(11-16)32-14-31-18/h5,8,11,15,17,21H,1-4,6-7,9-10,12-14H2,(H,26,30)/b25-20-/t15-,17-,21-/m1/s1

Potential Energy
Epot(MMFF94)=111.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.512 g/mol
• logS: -3.96277
• SlogP: 2.1615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450781
• Sterimol/B1: 3.32462
• Sterimol/B2: 4.11901
• Sterimol/B3: 4.77797
• Sterimol/B4: 6.67185
• Sterimol/L: 19.9092

Surface and Volume Properties

• Accessible surface: 744.379
• Positive charged surface: 507.183
• Negative charged surface: 223.143
• Volume: 418.75
• Hydrophobic surface: 539.239
• Hydrophilic surface: 205.14

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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