BACHEM-ZINC04899720

MMsINC code: MMs00485243

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₅
• SMILES: o1cccc1\C=C\C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C19H29N3O5/c1-13(2)12-16(19(25)26)22-18(24)15(7-3-4-10-20)21-17(23)9-8-14-6-5-11-27-14/h5-6,8-9,11,13,15-16H,3-4,7,10,12,20H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b9-8+/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=50.8615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.457 g/mol
• logS: -3.8129
• SlogP: 1.5221
• Reactive groups: 0

Topological Properties

• Globularity: 0.102493
• Sterimol/B1: 2.46111
• Sterimol/B2: 4.96651
• Sterimol/B3: 7.45469
• Sterimol/B4: 8.25941
• Sterimol/L: 18.5525

Surface and Volume Properties

• Accessible surface: 708.532
• Positive charged surface: 464.683
• Negative charged surface: 243.849
• Volume: 374.5
• Hydrophobic surface: 449.207
• Hydrophilic surface: 259.325

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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