CHEMDIV-ZINC04734007

MMsINC code: MMs00946126

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₄
• SMILES: O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CC(CC(C1)C)C)c1cccnc1
• InChI: InChI=1/C28H38N4O4/c1-18-12-19(2)17-32(16-18)11-7-10-30-27(33)25-21-13-23(35-4)24(36-5)14-22(21)28(34)31(3)26(25)20-8-6-9-29-15-20/h6,8-9,13-15,18-19,25-26H,7,10-12,16-17H2,1-5H3,(H,30,33)/t18-,19-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=138.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.636 g/mol
• logS: -3.52389
• SlogP: 3.589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856679
• Sterimol/B1: 2.06088
• Sterimol/B2: 5.15152
• Sterimol/B3: 7.55801
• Sterimol/B4: 8.51487
• Sterimol/L: 21.0855

Surface and Volume Properties

• Accessible surface: 811.674
• Positive charged surface: 662.673
• Negative charged surface: 149.001
• Volume: 489.625
• Hydrophobic surface: 690.312
• Hydrophilic surface: 121.362

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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