NCID-ZINC03947494

MMsINC code: MMs02381993

• Type: Neutral
• Formula: C₃₅H₄₁N₅O₅
• SMILES: O1C(NC(=O)C2CC3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C(C)C)C(=O)N2C(Cc3ccccc3)C(=O)N3C(CCC3)C12O
• InChI: InChI=1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27+,28-,29-,34-,35+/m1/s1

Potential Energy
Epot(MMFF94)=185.474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.743 g/mol
• logS: -5.59711
• SlogP: 2.71714
• Reactive groups: 0

Topological Properties

• Globularity: 0.139559
• Sterimol/B1: 2.27581
• Sterimol/B2: 3.91224
• Sterimol/B3: 6.13783
• Sterimol/B4: 12.2755
• Sterimol/L: 17.5113

Surface and Volume Properties

• Accessible surface: 878.335
• Positive charged surface: 595.088
• Negative charged surface: 279.507
• Volume: 573.875
• Hydrophobic surface: 722.454
• Hydrophilic surface: 155.881

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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