PUBCHEM-ZINC06523991

MMsINC code: MMs03782059

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₅
• SMILES: O1C(C=CC1N1C=C(\C=C\C(=O)NCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C18H26N4O5/c19-9-3-1-2-4-10-20-15(24)7-5-13-11-22(18(26)21-17(13)25)16-8-6-14(12-23)27-16/h5-8,11,14,16,23H,1-4,9-10,12,19H2,(H,20,24)(H,21,25,26)/b7-5+/t14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=45.1348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.429 g/mol
• logS: -1.96897
• SlogP: -0.113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0267982
• Sterimol/B1: 2.7435
• Sterimol/B2: 3.64108
• Sterimol/B3: 4.99554
• Sterimol/B4: 5.03684
• Sterimol/L: 22.8516

Surface and Volume Properties

• Accessible surface: 673.985
• Positive charged surface: 486.718
• Negative charged surface: 187.267
• Volume: 356.125
• Hydrophobic surface: 375.885
• Hydrophilic surface: 298.1

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