NCID-ZINC05373558

MMsINC code: MMs02456761

• Type: Neutral
• Formula: C₂₅H₂₉N₂O₄+
• SMILES: O1C2CC(=O)N3C4C5(C6[N+](CC(C(C24)C6)=CC1)(CC5)CC(OCC)=O)c1c3cccc1
• InChI: InChI=1/C25H29N2O4/c1-2-30-22(29)14-27-9-8-25-17-5-3-4-6-18(17)26-21(28)12-19-23(24(25)26)16(11-20(25)27)15(13-27)7-10-31-19/h3-7,16,19-20,23-24H,2,8-14H2,1H3/q+1/t16-,19-,20-,23-,24-,25+,27-/m0/s1

Potential Energy
Epot(MMFF94)=169.684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.517 g/mol
• logS: -3.43738
• SlogP: 2.1704
• Reactive groups: 1

Topological Properties

• Globularity: 0.0977934
• Sterimol/B1: 3.63133
• Sterimol/B2: 4.26604
• Sterimol/B3: 6.16264
• Sterimol/B4: 7.10535
• Sterimol/L: 16.9296

Surface and Volume Properties

• Accessible surface: 616.081
• Positive charged surface: 442.154
• Negative charged surface: 173.927
• Volume: 394.375
• Hydrophobic surface: 484.674
• Hydrophilic surface: 131.407

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1