NCID-ZINC05882998

MMsINC code: MMs02509281

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=167.31 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: 0.0503352
• Sterimol/B1: 3.14882
• Sterimol/B2: 3.81423
• Sterimol/B3: 5.20264
• Sterimol/B4: 7.64877
• Sterimol/L: 19.2171

Surface and Volume Properties

• Accessible surface: 780.36
• Positive charged surface: 550.607
• Negative charged surface: 229.753
• Volume: 480.125
• Hydrophobic surface: 563.091
• Hydrophilic surface: 217.269

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