ANALYTICONDISCOVERY-ZINC05434172

MMsINC code: MMs00038069

• Type: Neutral
• Formula: C₂₆H₄₀N₄O₄
• SMILES: O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCCN2CCCCC2)ccc1)CC
• InChI: InChI=1/C26H40N4O4/c1-3-20-19-30(26(33)28-23-10-8-9-22(17-23)25(32)34-4-2)15-11-21(20)18-24(31)27-12-16-29-13-6-5-7-14-29/h8-10,17,20-21H,3-7,11-16,18-19H2,1-2H3,(H,27,31)(H,28,33)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=76.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.63 g/mol
• logS: -4.08337
• SlogP: 3.7355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0267218
• Sterimol/B1: 2.39462
• Sterimol/B2: 2.54145
• Sterimol/B3: 5.26181
• Sterimol/B4: 10.1894
• Sterimol/L: 25.6362

Surface and Volume Properties

• Accessible surface: 839.503
• Positive charged surface: 638.383
• Negative charged surface: 201.12
• Volume: 476.25
• Hydrophobic surface: 688.821
• Hydrophilic surface: 150.682

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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