ANALYTICONDISCOVERY-ZINC04260194

MMsINC code: MMs00034299

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₃
• SMILES: O=C1N2C(CN(CC2)C(=O)NC2CCCCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H29N5O3/c29-21-20-14-27(23(31)25-16-6-2-1-3-7-16)10-11-28(20)22(30)19(26-21)12-15-13-24-18-9-5-4-8-17(15)18/h4-5,8-9,13,16,19-20,24H,1-3,6-7,10-12,14H2,(H,25,31)(H,26,29)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=113.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.517 g/mol
• logS: -3.62558
• SlogP: 1.76387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487387
• Sterimol/B1: 3.11568
• Sterimol/B2: 3.25271
• Sterimol/B3: 4.05202
• Sterimol/B4: 9.33533
• Sterimol/L: 18.2054

Surface and Volume Properties

• Accessible surface: 677.979
• Positive charged surface: 473.122
• Negative charged surface: 201.559
• Volume: 399.625
• Hydrophobic surface: 519.583
• Hydrophilic surface: 158.396

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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