PUBCHEM-ZINC06020262

MMsINC code: MMs03495313

• Type: Neutral
• Formula: C₁₈H₂₈N₄O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1ccccc1)CCCCN
• InChI: InChI=1/C18H28N4O4/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=92.0491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.446 g/mol
• logS: -2.07613
• SlogP: -0.24053
• Reactive groups: 0

Topological Properties

• Globularity: 0.147297
• Sterimol/B1: 2.6503
• Sterimol/B2: 4.18748
• Sterimol/B3: 6.73668
• Sterimol/B4: 7.88971
• Sterimol/L: 16.3607

Surface and Volume Properties

• Accessible surface: 646.174
• Positive charged surface: 451.419
• Negative charged surface: 194.755
• Volume: 357.5
• Hydrophobic surface: 371.984
• Hydrophilic surface: 274.19

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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