PUBCHEM-ZINC06269597

MMsINC code: MMs03650312

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₃
• SMILES: O(Cc1ccccc1)c1ccccc1C(N1CCCCC1C(O)=O)Cc1ncccc1
• InChI: InChI=1/C26H28N2O3/c29-26(30)23-14-7-9-17-28(23)24(18-21-12-6-8-16-27-21)22-13-4-5-15-25(22)31-19-20-10-2-1-3-11-20/h1-6,8,10-13,15-16,23-24H,7,9,14,17-19H2,(H,29,30)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=196.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.521 g/mol
• logS: -4.54875
• SlogP: 5.24537
• Reactive groups: 0

Topological Properties

• Globularity: 0.186674
• Sterimol/B1: 3.68175
• Sterimol/B2: 4.66232
• Sterimol/B3: 6.5452
• Sterimol/B4: 7.39925
• Sterimol/L: 15.6457

Surface and Volume Properties

• Accessible surface: 672.027
• Positive charged surface: 428.397
• Negative charged surface: 243.63
• Volume: 409.5
• Hydrophobic surface: 600.881
• Hydrophilic surface: 71.146

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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