NIH-ZINC04092482

MMsINC code: MMs02530664

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₄
• SMILES: O(CCN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C(=O)CCCC(=O)Nc1ncccc1)C
• InChI: InChI=1/C28H38N4O4/c1-21-14-16-22(17-15-21)27(28(35)30-23-9-4-3-5-10-23)32(19-20-36-2)26(34)13-8-12-25(33)31-24-11-6-7-18-29-24/h6-7,11,14-18,23,27H,3-5,8-10,12-13,19-20H2,1-2H3,(H,30,35)(H,29,31,33)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=147.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.636 g/mol
• logS: -4.70045
• SlogP: 4.25952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763544
• Sterimol/B1: 2.06378
• Sterimol/B2: 4.71884
• Sterimol/B3: 5.11689
• Sterimol/B4: 10.1575
• Sterimol/L: 23.4992

Surface and Volume Properties

• Accessible surface: 850.463
• Positive charged surface: 648.318
• Negative charged surface: 202.145
• Volume: 496.125
• Hydrophobic surface: 759.566
• Hydrophilic surface: 90.897

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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