ENAMINE-ZINC02647043

MMsINC code: MMs01272873

• Type: Neutral
• Formula: C₂₃H₂₆N₂O
• SMILES: O=C(NCCCc1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
• InChI: InChI=1/C23H26N2O/c1-16-9-11-21-19(14-16)20-15-18(10-12-22(20)25-21)23(26)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,12,15-16,25H,5,8-9,11,13-14H2,1H3,(H,24,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=58.5007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.474 g/mol
• logS: -5.45608
• SlogP: 4.65521
• Reactive groups: 0

Topological Properties

• Globularity: 0.0221959
• Sterimol/B1: 2.33628
• Sterimol/B2: 3.54552
• Sterimol/B3: 3.73383
• Sterimol/B4: 6.85781
• Sterimol/L: 21.4578

Surface and Volume Properties

• Accessible surface: 660.366
• Positive charged surface: 442.64
• Negative charged surface: 212.926
• Volume: 361
• Hydrophobic surface: 567.703
• Hydrophilic surface: 92.663

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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