ENAMINE-ZINC03363856

MMsINC code: MMs01397478

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₄
• SMILES: o1cccc1C(N1CCCCC1)CNC(=O)C(NC(=O)c1occc1)C(C)C
• InChI: InChI=1/C21H29N3O4/c1-15(2)19(23-20(25)18-9-7-13-28-18)21(26)22-14-16(17-8-6-12-27-17)24-10-4-3-5-11-24/h6-9,12-13,15-16,19H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=76.7812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.48 g/mol
• logS: -4.35741
• SlogP: 3.0659
• Reactive groups: 0

Topological Properties

• Globularity: 0.131177
• Sterimol/B1: 2.32364
• Sterimol/B2: 4.05291
• Sterimol/B3: 6.50016
• Sterimol/B4: 7.44977
• Sterimol/L: 17.7347

Surface and Volume Properties

• Accessible surface: 682.461
• Positive charged surface: 438.343
• Negative charged surface: 244.117
• Volume: 381.75
• Hydrophobic surface: 579.197
• Hydrophilic surface: 103.264

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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