COMGENEX-ZINC06713891

MMsINC code: MMs01192570

• Type: Neutral
• Formula: C₁₈H₂₃N₅O₃
• SMILES: O(CCCN(C(=O)c1nccnc1)CCC(=O)NCc1cccnc1)C
• InChI: InChI=1/C18H23N5O3/c1-26-11-3-9-23(18(25)16-14-20-7-8-21-16)10-5-17(24)22-13-15-4-2-6-19-12-15/h2,4,6-8,12,14H,3,5,9-11,13H2,1H3,(H,22,24)

Potential Energy
Epot(MMFF94)=95.1698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.414 g/mol
• logS: 0.02968
• SlogP: 1.3232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464506
• Sterimol/B1: 2.47078
• Sterimol/B2: 3.37178
• Sterimol/B3: 3.51719
• Sterimol/B4: 9.50175
• Sterimol/L: 19.0161

Surface and Volume Properties

• Accessible surface: 648.687
• Positive charged surface: 521.099
• Negative charged surface: 127.588
• Volume: 348.25
• Hydrophobic surface: 528.369
• Hydrophilic surface: 120.318

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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