NCID-ZINC05208854

MMsINC code: MMs02449316

• Type: Neutral
• Formula: C₃₆H₄₉N₅O₅
• SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)CC(C)C)C(CC)C)C(=O)NC(Cc2ccccc2)C(=O)N\C=C/c2ccc1cc2
• InChI: InChI=1/C36H49N5O5/c1-7-24(4)31(39-34(43)29(40(5)6)21-23(2)3)36(45)41-20-18-30-32(41)35(44)38-28(22-26-11-9-8-10-12-26)33(42)37-19-17-25-13-15-27(46-30)16-14-25/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,42)(H,38,44)(H,39,43)/b19-17-/t24-,28+,29+,30+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=304.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 631.818 g/mol
• logS: -7.29778
• SlogP: 3.37007
• Reactive groups: 0

Topological Properties

• Globularity: 0.134727
• Sterimol/B1: 2.57139
• Sterimol/B2: 3.4789
• Sterimol/B3: 6.66237
• Sterimol/B4: 8.50376
• Sterimol/L: 19.4035

Surface and Volume Properties

• Accessible surface: 834.162
• Positive charged surface: 566.189
• Negative charged surface: 267.973
• Volume: 624.875
• Hydrophobic surface: 693.072
• Hydrophilic surface: 141.09

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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