NCID-ZINC01612996

MMsINC code: MMs02263191

• Type: Ionized
• Formula: C₃₃H₃₉N₄O₆+
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cc(OC(=O)N5CCC([NH+]6CCCCC6)CC5)cc3)c4CC)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1

Potential Energy
Epot(MMFF94)=95.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.697 g/mol
• logS: -6.6681
• SlogP: 2.78677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264982
• Sterimol/B1: 2.85899
• Sterimol/B2: 3.15415
• Sterimol/B3: 5.08979
• Sterimol/B4: 8.09953
• Sterimol/L: 25.176

Surface and Volume Properties

• Accessible surface: 905.66
• Positive charged surface: 650.325
• Negative charged surface: 250.334
• Volume: 557
• Hydrophobic surface: 667.082
• Hydrophilic surface: 238.578

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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