NCID-ZINC05766721

MMsINC code: MMs02496968

• Type: Neutral
• Formula: C₃₅H₂₉N₇O₅
• SMILES: O(C(=O)c1[nH]c2c(c1)c1CCN(c1cc2)C(=O)c1[nH]c2c(c1)c1CCN(c1cc2)C(=O)c1[nH]c2c(c1)c1CCN(c1cc2)C(=O)N)C
• InChI: InChI=1/C35H29N7O5/c1-47-34(45)28-16-22-18-9-12-41(30(18)6-3-25(22)39-28)32(43)26-14-20-17-8-11-40(29(17)5-2-23(20)37-26)33(44)27-15-21-19-10-13-42(35(36)46)31(19)7-4-24(21)38-27/h2-7,14-16,37-39H,8-13H2,1H3,(H2,36,46)

Potential Energy
Epot(MMFF94)=132.005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.661 g/mol
• logS: -7.41799
• SlogP: 4.76401
• Reactive groups: 0

Topological Properties

• Globularity: 0.00209983
• Sterimol/B1: 2.38142
• Sterimol/B2: 2.3821
• Sterimol/B3: 4.06792
• Sterimol/B4: 5.20042
• Sterimol/L: 32.6701

Surface and Volume Properties

• Accessible surface: 936.806
• Positive charged surface: 588.826
• Negative charged surface: 330.807
• Volume: 560.875
• Hydrophobic surface: 686.401
• Hydrophilic surface: 250.405

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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