ENAMINE-ZINC03426946

MMsINC code: MMs01435174

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C23H26N2O4/c1-16(26)24-21(18-9-3-2-4-10-18)14-23(28)29-15-22(27)25-20-13-7-11-17-8-5-6-12-19(17)20/h2-6,8-10,12,20-21H,7,11,13-15H2,1H3,(H,24,26)(H,25,27)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=70.5704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.66979
• SlogP: 3.18187
• Reactive groups: 1

Topological Properties

• Globularity: 0.0831643
• Sterimol/B1: 2.18406
• Sterimol/B2: 2.38199
• Sterimol/B3: 6.98224
• Sterimol/B4: 7.10419
• Sterimol/L: 19.555

Surface and Volume Properties

• Accessible surface: 706.015
• Positive charged surface: 448.267
• Negative charged surface: 257.749
• Volume: 386.75
• Hydrophobic surface: 598.424
• Hydrophilic surface: 107.591

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1