NCID-ZINC05882995

MMsINC code: MMs02509279

• Type: Neutral
• Formula: C₂₆H₄₂N₄O₄
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)CC(NC(=O)C(N)CC(C)C)Cc1ccccc1)C(CC)C
• InChI: InChI=1/C26H42N4O4/c1-5-18(4)23(26(33)34)29-25(32)22-12-9-13-30(22)16-20(15-19-10-7-6-8-11-19)28-24(31)21(27)14-17(2)3/h6-8,10-11,17-18,20-23H,5,9,12-16,27H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/t18-,20+,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=165.33 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.646 g/mol
• logS: -4.70791
• SlogP: 2.16717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580202
• Sterimol/B1: 3.05411
• Sterimol/B2: 4.59258
• Sterimol/B3: 5.6282
• Sterimol/B4: 7.38556
• Sterimol/L: 18.3967

Surface and Volume Properties

• Accessible surface: 787.397
• Positive charged surface: 552.875
• Negative charged surface: 234.522
• Volume: 483.25
• Hydrophobic surface: 563.869
• Hydrophilic surface: 223.528

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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