NCID-ZINC05758341

MMsINC code: MMs02494634

• Type: Neutral
• Formula: C₂₈H₄₀N₃O₂+
• SMILES: OC1CC2=CCC3C4CCC(/C(=N/NC(=O)C[n+]5ccccc5)/C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H39N3O2/c1-19(29-30-26(33)18-31-15-5-4-6-16-31)23-9-10-24-22-8-7-20-17-21(32)11-13-27(20,2)25(22)12-14-28(23,24)3/h4-7,15-16,21-25,32H,8-14,17-18H2,1-3H3/p+1/b29-19-/t21-,22+,23+,24+,25+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=231.527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.647 g/mol
• logS: -5.95334
• SlogP: 4.6725
• Reactive groups: 0

Topological Properties

• Globularity: 0.12145
• Sterimol/B1: 1.969
• Sterimol/B2: 3.34438
• Sterimol/B3: 4.70003
• Sterimol/B4: 10.7753
• Sterimol/L: 17.5287

Surface and Volume Properties

• Accessible surface: 704.594
• Positive charged surface: 499.749
• Negative charged surface: 204.844
• Volume: 456.75
• Hydrophobic surface: 554.082
• Hydrophilic surface: 150.512

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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