NCID-ZINC05202434

MMsINC code: MMs02448010

• Type: Neutral
• Formula: C₃₀H₄₇N₃O₂
• SMILES: O1CCN(CC1)CCCCC(C(CC)C)(CNC(=O)CN(CC)CC)c1c2c(ccc1)cccc2
• InChI: InChI=1/C30H47N3O2/c1-5-25(4)30(24-31-29(34)23-32(6-2)7-3,17-10-11-18-33-19-21-35-22-20-33)28-16-12-14-26-13-8-9-15-27(26)28/h8-9,12-16,25H,5-7,10-11,17-24H2,1-4H3,(H,31,34)/t25-,30-/m0/s1

Potential Energy
Epot(MMFF94)=223.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.725 g/mol
• logS: -6.43934
• SlogP: 5.0842
• Reactive groups: 0

Topological Properties

• Globularity: 0.113994
• Sterimol/B1: 2.18652
• Sterimol/B2: 2.77838
• Sterimol/B3: 7.90954
• Sterimol/B4: 9.46307
• Sterimol/L: 20.9063

Surface and Volume Properties

• Accessible surface: 839.115
• Positive charged surface: 623.676
• Negative charged surface: 211.104
• Volume: 515.25
• Hydrophobic surface: 720.673
• Hydrophilic surface: 118.442

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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