ENAMINE-ZINC03610649

MMsINC code: MMs01523895

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(C)c1c2c(ccc1)cccc2
• InChI: InChI=1/C21H23N3O3/c1-21(17-12-6-8-14-7-2-5-11-16(14)17)19(26)24(20(27)23-21)13-18(25)22-15-9-3-4-10-15/h2,5-8,11-12,15H,3-4,9-10,13H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=84.8693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.433 g/mol
• logS: -5.13597
• SlogP: 2.9771
• Reactive groups: 0

Topological Properties

• Globularity: 0.143618
• Sterimol/B1: 2.73793
• Sterimol/B2: 3.64293
• Sterimol/B3: 6.27923
• Sterimol/B4: 7.3271
• Sterimol/L: 15.504

Surface and Volume Properties

• Accessible surface: 613.994
• Positive charged surface: 389.917
• Negative charged surface: 216.426
• Volume: 347.25
• Hydrophobic surface: 483.782
• Hydrophilic surface: 130.212

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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