NCID-ZINC05208858

MMsINC code: MMs02449322

• Type: Neutral
• Formula: C₃₆H₄₉N₅O₅
• SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)Cc2ccccc2)C(CC)C)C(=O)NC(C(CC)C)C(=O)N\C=C/c2ccc1cc2
• InChI: InChI=1/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-/t23-,24+,28-,29-,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=524.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 631.818 g/mol
• logS: -6.98433
• SlogP: 3.37007
• Reactive groups: 0

Topological Properties

• Globularity: 0.19567
• Sterimol/B1: 2.26218
• Sterimol/B2: 5.39004
• Sterimol/B3: 8.74592
• Sterimol/B4: 8.97917
• Sterimol/L: 18.2996

Surface and Volume Properties

• Accessible surface: 891.367
• Positive charged surface: 633.855
• Negative charged surface: 257.512
• Volume: 619
• Hydrophobic surface: 763.566
• Hydrophilic surface: 127.801

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