ANALYTICONDISCOVERY-ZINC03840093

MMsINC code: MMs00026990

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₅
• SMILES: OC1C(NC(=O)C2CCNCC2)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C22H30N4O5/c23-20(29)17(10-13-4-2-1-3-5-13)26-22(31)15-11-16(19(28)18(27)12-15)25-21(30)14-6-8-24-9-7-14/h1-5,11,14,16-19,24,27-28H,6-10,12H2,(H2,23,29)(H,25,30)(H,26,31)/t16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=74.3941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.505 g/mol
• logS: -2.2605
• SlogP: -1.26453
• Reactive groups: 0

Topological Properties

• Globularity: 0.153786
• Sterimol/B1: 2.6847
• Sterimol/B2: 3.09106
• Sterimol/B3: 6.5009
• Sterimol/B4: 8.96068
• Sterimol/L: 16.9247

Surface and Volume Properties

• Accessible surface: 715.631
• Positive charged surface: 491.039
• Negative charged surface: 224.593
• Volume: 404.5
• Hydrophobic surface: 444.799
• Hydrophilic surface: 270.832

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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