CHEMDIV-ZINC04575634

MMsINC code: MMs00938309

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCC(C)C2C)ccc1
• InChI: InChI=1/C24H29N3O4/c1-15-8-6-13-20(16(15)2)25-22(28)24(30)19-11-4-5-12-21(19)26-23(29)27(24)17-9-7-10-18(14-17)31-3/h4-5,7,9-12,14-16,20,30H,6,8,13H2,1-3H3,(H,25,28)(H,26,29)/t15-,16+,20+,24+/m0/s1

Potential Energy
Epot(MMFF94)=107.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -5.53296
• SlogP: 4.1448
• Reactive groups: 0

Topological Properties

• Globularity: 0.124119
• Sterimol/B1: 3.84372
• Sterimol/B2: 3.87433
• Sterimol/B3: 4.514
• Sterimol/B4: 9.59706
• Sterimol/L: 16.5644

Surface and Volume Properties

• Accessible surface: 654.569
• Positive charged surface: 440.07
• Negative charged surface: 214.499
• Volume: 407.875
• Hydrophobic surface: 504.109
• Hydrophilic surface: 150.46

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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