CHEMDIV-ZINC04792774

MMsINC code: MMs00956583

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₅
• SMILES: O(C)c1cc2c(NC(=O)N(CCCCCC(=O)NC(CCc3ccccc3)C)C2=O)cc1OC
• InChI: InChI=1/C26H33N3O5/c1-18(13-14-19-10-6-4-7-11-19)27-24(30)12-8-5-9-15-29-25(31)20-16-22(33-2)23(34-3)17-21(20)28-26(29)32/h4,6-7,10-11,16-18H,5,8-9,12-15H2,1-3H3,(H,27,30)(H,28,32)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=62.2617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.566 g/mol
• logS: -4.95082
• SlogP: 4.38937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344493
• Sterimol/B1: 2.01842
• Sterimol/B2: 2.29665
• Sterimol/B3: 5.66775
• Sterimol/B4: 9.2484
• Sterimol/L: 25.7694

Surface and Volume Properties

• Accessible surface: 832.385
• Positive charged surface: 602.295
• Negative charged surface: 230.09
• Volume: 460.25
• Hydrophobic surface: 667.529
• Hydrophilic surface: 164.856

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0