PUBCHEM-ZINC00930882

MMsINC code: MMs02743534

• Type: Neutral
• Formula: C₃₁H₃₅N₃O₅
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)Cc1cccnc1)cccc2
• InChI: InChI=1/C31H35N3O5/c1-2-37-25-16-14-23(15-17-25)29(30(35)33-24-10-4-3-5-11-24)34(20-22-9-8-18-32-19-22)31(36)28-21-38-26-12-6-7-13-27(26)39-28/h6-9,12-19,24,28-29H,2-5,10-11,20-21H2,1H3,(H,33,35)/t28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=250.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.637 g/mol
• logS: -6.00002
• SlogP: 5.201
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913616
• Sterimol/B1: 1.969
• Sterimol/B2: 3.8719
• Sterimol/B3: 4.77619
• Sterimol/B4: 15.6334
• Sterimol/L: 19.6705

Surface and Volume Properties

• Accessible surface: 838.728
• Positive charged surface: 574.844
• Negative charged surface: 263.885
• Volume: 508.125
• Hydrophobic surface: 740.504
• Hydrophilic surface: 98.224

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0