ENAMINE-ZINC06292568

MMsINC code: MMs01660590

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₄
• SMILES: O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)C(C(=N)C)C#N
• InChI: InChI=1/C22H21N3O4/c1-15(24)18(13-23)20(26)14-29-22(28)19(12-16-8-4-2-5-9-16)25-21(27)17-10-6-3-7-11-17/h2-11,18-19,24H,12,14H2,1H3,(H,25,27)/b24-15+/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=97.5326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.427 g/mol
• logS: -4.77322
• SlogP: 2.31942
• Reactive groups: 1

Topological Properties

• Globularity: 0.0482698
• Sterimol/B1: 2.25076
• Sterimol/B2: 5.68726
• Sterimol/B3: 5.81607
• Sterimol/B4: 6.11586
• Sterimol/L: 18.5575

Surface and Volume Properties

• Accessible surface: 679.768
• Positive charged surface: 384.467
• Negative charged surface: 295.301
• Volume: 376.625
• Hydrophobic surface: 484.744
• Hydrophilic surface: 195.024

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: 0
• Oprea's lead like rule: 1