IBS-ZINC02127952

MMsINC code: MMs01791884

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NCCCC(O)=O
• InChI: InChI=1/C18H23N3O4/c1-3-12(2)16(17(24)19-10-6-9-15(22)23)21-11-20-14-8-5-4-7-13(14)18(21)25/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,19,24)(H,22,23)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=69.4122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.399 g/mol
• logS: -3.47981
• SlogP: 2.1979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671725
• Sterimol/B1: 2.95153
• Sterimol/B2: 3.75387
• Sterimol/B3: 4.03564
• Sterimol/B4: 6.67423
• Sterimol/L: 18.6975

Surface and Volume Properties

• Accessible surface: 589.36
• Positive charged surface: 373.344
• Negative charged surface: 216.017
• Volume: 325.875
• Hydrophobic surface: 387.004
• Hydrophilic surface: 202.356

Pharmacophoric Properties

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