ENAMINE-ZINC04828163

MMsINC code: MMs01554002

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄
• SMILES: O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C20H25N3O4/c1-13-4-3-5-17(14(13)2)23-19(25)12-27-20(26)15-6-8-16(9-7-15)22-18(24)10-11-21/h6-9,13-14,17H,3-5,10,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=85.0902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.437 g/mol
• logS: -4.58869
• SlogP: 2.63648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369534
• Sterimol/B1: 2.3863
• Sterimol/B2: 2.81454
• Sterimol/B3: 5.3827
• Sterimol/B4: 5.39721
• Sterimol/L: 22.0665

Surface and Volume Properties

• Accessible surface: 670.326
• Positive charged surface: 440.381
• Negative charged surface: 229.945
• Volume: 361.625
• Hydrophobic surface: 433.153
• Hydrophilic surface: 237.173

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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