ENAMINE-ZINC03344196

MMsINC code: MMs01385075

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₄
• SMILES: O(C(=O)C(NC(=O)N)Cc1c2c([nH]c1)cccc2)CC(=O)N1CCCCC1
• InChI: InChI=1/C19H24N4O4/c20-19(26)22-16(10-13-11-21-15-7-3-2-6-14(13)15)18(25)27-12-17(24)23-8-4-1-5-9-23/h2-3,6-7,11,16,21H,1,4-5,8-10,12H2,(H3,20,22,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=47.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.425 g/mol
• logS: -3.05849
• SlogP: 1.30297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0308012
• Sterimol/B1: 2.42289
• Sterimol/B2: 2.72602
• Sterimol/B3: 3.47075
• Sterimol/B4: 10.0039
• Sterimol/L: 18.1919

Surface and Volume Properties

• Accessible surface: 646.774
• Positive charged surface: 448.079
• Negative charged surface: 194.515
• Volume: 350.875
• Hydrophobic surface: 439.494
• Hydrophilic surface: 207.28

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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