ANALYTICONDISCOVERY-ZINC03838413

MMsINC code: MMs00025891

• Type: Neutral
• Formula: C₂₆H₄₀N₄O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CC(NC(=O)CC(C)(C)C)C1)C(=O)CC(C)(C)C
• InChI: InChI=1/C26H40N4O4/c1-25(2,3)14-21(31)28-18-13-20(30(16-18)22(32)15-26(4,5)6)24(34)29-19(23(27)33)12-17-10-8-7-9-11-17/h7-11,18-20H,12-16H2,1-6H3,(H2,27,33)(H,28,31)(H,29,34)/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=139.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.63 g/mol
• logS: -5.97038
• SlogP: 2.15727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758379
• Sterimol/B1: 3.30792
• Sterimol/B2: 4.03969
• Sterimol/B3: 8.27738
• Sterimol/B4: 8.30848
• Sterimol/L: 18.2112

Surface and Volume Properties

• Accessible surface: 808.486
• Positive charged surface: 557.546
• Negative charged surface: 250.939
• Volume: 478.5
• Hydrophobic surface: 558.882
• Hydrophilic surface: 249.604

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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