NCID-ZINC05839954

MMsINC code: MMs02505393

• Type: Neutral
• Formula: C₂₉H₃₇N₅O₆
• SMILES: O(C(=O)C(NC(=O)N(CCN(CCC#N)C(=O)NC(C(C)C)C(OC)=O)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C29H37N5O6/c1-21(2)25(27(36)40-4)32-28(37)33(17-11-16-30)18-19-34(23-14-9-6-10-15-23)29(38)31-24(26(35)39-3)20-22-12-7-5-8-13-22/h5-10,12-15,21,24-25H,11,17-20H2,1-4H3,(H,31,38)(H,32,37)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=108.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.644 g/mol
• logS: -4.86575
• SlogP: 3.10975
• Reactive groups: 0

Topological Properties

• Globularity: 0.215412
• Sterimol/B1: 5.25253
• Sterimol/B2: 6.74547
• Sterimol/B3: 6.94642
• Sterimol/B4: 7.32224
• Sterimol/L: 18.874

Surface and Volume Properties

• Accessible surface: 897.734
• Positive charged surface: 587.79
• Negative charged surface: 309.944
• Volume: 537.25
• Hydrophobic surface: 692.325
• Hydrophilic surface: 205.409

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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