ENAMINE-ZINC03391809

MMsINC code: MMs01413942

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₄
• SMILES: O=C1N(CC(=O)NCCCN2CCCC2=O)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C21H25N5O4/c27-18(22-8-4-10-25-9-3-7-19(25)28)13-26-20(29)17(24-21(26)30)11-14-12-23-16-6-2-1-5-15(14)16/h1-2,5-6,12,17,23H,3-4,7-11,13H2,(H,22,27)(H,24,30)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=25.8601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.462 g/mol
• logS: -2.82721
• SlogP: 0.75947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368526
• Sterimol/B1: 2.40306
• Sterimol/B2: 3.87713
• Sterimol/B3: 4.19868
• Sterimol/B4: 7.6847
• Sterimol/L: 21.779

Surface and Volume Properties

• Accessible surface: 710.85
• Positive charged surface: 472.413
• Negative charged surface: 235.14
• Volume: 384.5
• Hydrophobic surface: 485.275
• Hydrophilic surface: 225.575

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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