IBS-ZINC02436496

MMsINC code: MMs01863693

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NCCCC(O)=O
• InChI: InChI=1/C18H23N3O4/c1-2-3-9-15(17(24)19-11-6-10-16(22)23)21-12-20-14-8-5-4-7-13(14)18(21)25/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,19,24)(H,22,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=31.7572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.399 g/mol
• logS: -3.79326
• SlogP: 2.342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650363
• Sterimol/B1: 2.45161
• Sterimol/B2: 3.85413
• Sterimol/B3: 3.95107
• Sterimol/B4: 9.51601
• Sterimol/L: 18.7109

Surface and Volume Properties

• Accessible surface: 635.328
• Positive charged surface: 416.644
• Negative charged surface: 218.684
• Volume: 332.375
• Hydrophobic surface: 426.552
• Hydrophilic surface: 208.776

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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