COMGENEX-ZINC04380391

MMsINC code: MMs01135373

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₂
• SMILES: O=C(NC(C)c1ccccc1)C(NC(=O)Nc1ccccc1)CCC
• InChI: InChI=1/C20H25N3O2/c1-3-10-18(23-20(25)22-17-13-8-5-9-14-17)19(24)21-15(2)16-11-6-4-7-12-16/h4-9,11-15,18H,3,10H2,1-2H3,(H,21,24)(H2,22,23,25)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=61.6673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.439 g/mol
• logS: -4.74007
• SlogP: 3.9497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610399
• Sterimol/B1: 2.08998
• Sterimol/B2: 3.17839
• Sterimol/B3: 4.62658
• Sterimol/B4: 8.25687
• Sterimol/L: 19.2294

Surface and Volume Properties

• Accessible surface: 644.989
• Positive charged surface: 402.611
• Negative charged surface: 242.378
• Volume: 347.25
• Hydrophobic surface: 529.359
• Hydrophilic surface: 115.63

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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