PUBCHEM-ZINC05975156

MMsINC code: MMs03470832

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC3CCCCCC3)c2nc1
• InChI: InChI=1/C18H26N4O4/c23-9-13-15(24)16(25)18(26-13)22-10-20-14-12(7-8-19-17(14)22)21-11-5-3-1-2-4-6-11/h7-8,10-11,13,15-16,18,23-25H,1-6,9H2,(H,19,21)/t13-,15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=121.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.43 g/mol
• logS: -3.02492
• SlogP: 1.273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450028
• Sterimol/B1: 3.42136
• Sterimol/B2: 3.60693
• Sterimol/B3: 3.72829
• Sterimol/B4: 5.59199
• Sterimol/L: 18.3923

Surface and Volume Properties

• Accessible surface: 615.753
• Positive charged surface: 490.809
• Negative charged surface: 124.943
• Volume: 339.25
• Hydrophobic surface: 428.169
• Hydrophilic surface: 187.584

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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