NCID-ZINC05105570

MMsINC code: MMs02441847

• Type: Neutral
• Formula: C₃₀H₄₅N₃O₆
• SMILES: O(C(OCC)C(C(C(=O)N1Cc2c(nc3c(c2)cccc3)C1)CNC(CC(O)C)(C)C)CC(OCC)=O)CC
• InChI: InChI=1/C30H45N3O6/c1-7-37-27(35)15-23(29(38-8-2)39-9-3)24(17-31-30(5,6)16-20(4)34)28(36)33-18-22-14-21-12-10-11-13-25(21)32-26(22)19-33/h10-14,20,23-24,29,31,34H,7-9,15-19H2,1-6H3/t20-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=160.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.705 g/mol
• logS: -4.30722
• SlogP: 4.3336
• Reactive groups: 1

Topological Properties

• Globularity: 0.127218
• Sterimol/B1: 2.54501
• Sterimol/B2: 3.97155
• Sterimol/B3: 5.56359
• Sterimol/B4: 11.3563
• Sterimol/L: 19.6008

Surface and Volume Properties

• Accessible surface: 808.229
• Positive charged surface: 557.041
• Negative charged surface: 244.673
• Volume: 541.875
• Hydrophobic surface: 619.102
• Hydrophilic surface: 189.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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