CHEMBLOCK-ZINC01427155

MMsINC code: MMs00521651

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₄
• SMILES: OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(Cc1[nH]cnc1)C(O)=O
• InChI: InChI=1/C21H23N3O4/c25-19(24-18(20(26)27)12-17-13-22-14-23-17)16-6-4-15(5-7-16)8-11-21(28)9-2-1-3-10-21/h4-7,13-14,18,28H,1-3,9-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=63.5832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.432 g/mol
• logS: -4.28376
• SlogP: 1.88208
• Reactive groups: 0

Topological Properties

• Globularity: 0.059098
• Sterimol/B1: 2.4711
• Sterimol/B2: 2.83991
• Sterimol/B3: 5.12976
• Sterimol/B4: 7.4609
• Sterimol/L: 17.3015

Surface and Volume Properties

• Accessible surface: 667.741
• Positive charged surface: 448.081
• Negative charged surface: 219.66
• Volume: 364.25
• Hydrophobic surface: 457.669
• Hydrophilic surface: 210.072

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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