PUBCHEM-ZINC06523997

MMsINC code: MMs03782068

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₅
• SMILES: O1C(C=CC1N1C=C(CC(=O)NCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C17H26N4O5/c18-7-3-1-2-4-8-19-14(23)9-12-10-21(17(25)20-16(12)24)15-6-5-13(11-22)26-15/h5-6,10,13,15,22H,1-4,7-9,11,18H2,(H,19,23)(H,20,24,25)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=25.7981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.418 g/mol
• logS: -1.34507
• SlogP: -0.2791
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289454
• Sterimol/B1: 3.47361
• Sterimol/B2: 3.62987
• Sterimol/B3: 4.18161
• Sterimol/B4: 5.04677
• Sterimol/L: 21.6348

Surface and Volume Properties

• Accessible surface: 656.398
• Positive charged surface: 494.356
• Negative charged surface: 162.042
• Volume: 343.75
• Hydrophobic surface: 364.249
• Hydrophilic surface: 292.149

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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