NCID-ZINC05758199

MMsINC code: MMs02494496

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C26H32N4O5/c1-17(26(34)35)28-23(31)21(16-19-11-6-3-7-12-19)29-24(32)22-13-8-14-30(22)25(33)20(27)15-18-9-4-2-5-10-18/h2-7,9-12,17,20-22H,8,13-16,27H2,1H3,(H,28,31)(H,29,32)(H,34,35)/t17-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=143.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.565 g/mol
• logS: -4.22779
• SlogP: 0.86414
• Reactive groups: 0

Topological Properties

• Globularity: 0.115505
• Sterimol/B1: 3.86364
• Sterimol/B2: 4.70583
• Sterimol/B3: 5.00416
• Sterimol/B4: 8.97587
• Sterimol/L: 20.1568

Surface and Volume Properties

• Accessible surface: 796.723
• Positive charged surface: 506.287
• Negative charged surface: 290.436
• Volume: 464
• Hydrophobic surface: 583.628
• Hydrophilic surface: 213.095

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0