NCID-ZINC04429679

MMsINC code: MMs02387652

• Type: Neutral
• Formula: C₂₉H₄₄NO+
• SMILES: OC(C(CCCCC)C[N+](C\C=C\c1ccccc1)(C)C)c1ccc(cc1)CCCC
• InChI: InChI=1/C29H44NO/c1-5-7-10-18-28(29(31)27-21-19-26(20-22-27)14-8-6-2)24-30(3,4)23-13-17-25-15-11-9-12-16-25/h9,11-13,15-17,19-22,28-29,31H,5-8,10,14,18,23-24H2,1-4H3/q+1/b17-13+/t28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=143.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.677 g/mol
• logS: -7.68113
• SlogP: 7.14437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643921
• Sterimol/B1: 2.30864
• Sterimol/B2: 3.39474
• Sterimol/B3: 5.05441
• Sterimol/B4: 11.3476
• Sterimol/L: 22.596

Surface and Volume Properties

• Accessible surface: 819.594
• Positive charged surface: 580.086
• Negative charged surface: 239.509
• Volume: 480.5
• Hydrophobic surface: 706.725
• Hydrophilic surface: 112.869

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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