PUBCHEM-ZINC04556772

MMsINC code: MMs03133638

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₄
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(N)CCCCN)C)c2)C(=CC1=O)C
• InChI: InChI=1/C19H26N4O4/c1-11-9-17(24)27-16-10-13(6-7-14(11)16)23-18(25)12(2)22-19(26)15(21)5-3-4-8-20/h6-7,9-10,12,15H,3-5,8,20-21H2,1-2H3,(H,22,26)(H,23,25)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=98.5255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.441 g/mol
• logS: -3.7913
• SlogP: 0.9084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565457
• Sterimol/B1: 2.71377
• Sterimol/B2: 4.34541
• Sterimol/B3: 5.43956
• Sterimol/B4: 5.58936
• Sterimol/L: 20.5536

Surface and Volume Properties

• Accessible surface: 681.348
• Positive charged surface: 453.239
• Negative charged surface: 228.108
• Volume: 360.875
• Hydrophobic surface: 407.379
• Hydrophilic surface: 273.969

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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