NCID-ZINC04963447

MMsINC code: MMs02420086

• Type: Neutral
• Formula: C₂₈H₄₂N₄O₂
• SMILES: O=C(NCCCCCCCCCCNC(=O)C(N)Cc1ccccc1)C(N)Cc1ccccc1
• InChI: InChI=1/C28H42N4O2/c29-25(21-23-15-9-7-10-16-23)27(33)31-19-13-5-3-1-2-4-6-14-20-32-28(34)26(30)22-24-17-11-8-12-18-24/h7-12,15-18,25-26H,1-6,13-14,19-22,29-30H2,(H,31,33)(H,32,34)/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=93.3642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.67 g/mol
• logS: -5.8451
• SlogP: 3.47954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0106712
• Sterimol/B1: 2.30063
• Sterimol/B2: 3.22761
• Sterimol/B3: 3.85502
• Sterimol/B4: 6.74705
• Sterimol/L: 31.4445

Surface and Volume Properties

• Accessible surface: 919.867
• Positive charged surface: 639.799
• Negative charged surface: 280.067
• Volume: 498.75
• Hydrophobic surface: 752.408
• Hydrophilic surface: 167.459

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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