ENAMINE-ZINC04828164

MMsINC code: MMs01554003

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=76.8685 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: 0.0290218
• Sterimol/B1: 2.70527
• Sterimol/B2: 3.33857
• Sterimol/B3: 4.44518
• Sterimol/B4: 5.05548
• Sterimol/L: 22.9329

Surface and Volume Properties

• Accessible surface: 679.269
• Positive charged surface: 445.427
• Negative charged surface: 233.842
• Volume: 361.875
• Hydrophobic surface: 439.163
• Hydrophilic surface: 240.106

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