PUBCHEM-ZINC06074442

MMsINC code: MMs03527138

• Type: Neutral
• Formula: C₃₄H₃₉N₅O₄
• SMILES: O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)C1CCCCC1)C(=O)NC(C)(C)C)C
• InChI: InChI=1/C34H39N5O4/c1-34(2,3)35-32(41)31(25-14-16-26(17-15-25)33(42)43-4)39(27-20-18-24(19-21-27)23-10-6-5-7-11-23)30(40)22-38-29-13-9-8-12-28(29)36-37-38/h8-9,12-21,23,31H,5-7,10-11,22H2,1-4H3,(H,35,41)/t31-/m1/s1

Potential Energy
Epot(MMFF94)=217.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.717 g/mol
• logS: -9.19292
• SlogP: 6.3167
• Reactive groups: 0

Topological Properties

• Globularity: 0.257268
• Sterimol/B1: 4.55657
• Sterimol/B2: 5.54266
• Sterimol/B3: 7.33026
• Sterimol/B4: 10.5416
• Sterimol/L: 18.798

Surface and Volume Properties

• Accessible surface: 908.39
• Positive charged surface: 590.943
• Negative charged surface: 317.446
• Volume: 567.75
• Hydrophobic surface: 748.685
• Hydrophilic surface: 159.705

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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