ENAMINE-ZINC06086220

MMsINC code: MMs01655097

• Type: Neutral
• Formula: C₂₆H₂₈N₂O
• SMILES: O=C(Nc1cc(ccc1C)C)C(NC1CCCc2c1cccc2)c1ccccc1
• InChI: InChI=1/C26H28N2O/c1-18-15-16-19(2)24(17-18)28-26(29)25(21-10-4-3-5-11-21)27-23-14-8-12-20-9-6-7-13-22(20)23/h3-7,9-11,13,15-17,23,25,27H,8,12,14H2,1-2H3,(H,28,29)/t23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=116.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.523 g/mol
• logS: -6.42496
• SlogP: 5.84141
• Reactive groups: 0

Topological Properties

• Globularity: 0.132711
• Sterimol/B1: 2.06371
• Sterimol/B2: 3.82223
• Sterimol/B3: 5.57818
• Sterimol/B4: 10.551
• Sterimol/L: 16.6446

Surface and Volume Properties

• Accessible surface: 672.292
• Positive charged surface: 420.62
• Negative charged surface: 251.672
• Volume: 400.125
• Hydrophobic surface: 640.72
• Hydrophilic surface: 31.572

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1