ANALYTICONDISCOVERY-ZINC04260109

MMsINC code: MMs00034245

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₅
• SMILES: O=C1N2C(CN(CC2)C(=O)c2cc(ccc2)C(OC)=O)C(=O)NC1CC1CCCCC1
• InChI: InChI=1/C23H29N3O5/c1-31-23(30)17-9-5-8-16(13-17)21(28)25-10-11-26-19(14-25)20(27)24-18(22(26)29)12-15-6-3-2-4-7-15/h5,8-9,13,15,18-19H,2-4,6-7,10-12,14H2,1H3,(H,24,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=168.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.501 g/mol
• logS: -5.34662
• SlogP: 1.595
• Reactive groups: 0

Topological Properties

• Globularity: 0.0846545
• Sterimol/B1: 2.48383
• Sterimol/B2: 2.51193
• Sterimol/B3: 5.69588
• Sterimol/B4: 8.69744
• Sterimol/L: 19.1677

Surface and Volume Properties

• Accessible surface: 695.08
• Positive charged surface: 499.885
• Negative charged surface: 195.195
• Volume: 400.375
• Hydrophobic surface: 531.902
• Hydrophilic surface: 163.178

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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