COMGENEX-ZINC06712734

MMsINC code: MMs01192057

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₄
• SMILES: O(CC(=O)NCCc1nc2cc(ccc2n1C1CC1)C(O)=O)C
• InChI: InChI=1/C16H19N3O4/c1-23-9-15(20)17-7-6-14-18-12-8-10(16(21)22)2-5-13(12)19(14)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,20)(H,21,22)

Potential Energy
Epot(MMFF94)=65.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.345 g/mol
• logS: -2.40243
• SlogP: 1.46997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391187
• Sterimol/B1: 2.46821
• Sterimol/B2: 4.07092
• Sterimol/B3: 4.28424
• Sterimol/B4: 6.48758
• Sterimol/L: 19.177

Surface and Volume Properties

• Accessible surface: 583.993
• Positive charged surface: 407.165
• Negative charged surface: 176.828
• Volume: 301.125
• Hydrophobic surface: 374.405
• Hydrophilic surface: 209.588

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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