ANALYTICONDISCOVERY-ZINC05397908

MMsINC code: MMs00036110

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)C1CCCCC1)C)C
• InChI: InChI=1/C23H32N4O5/c1-16(22(30)32-2)24-20(28)19-15-26(23(31)25-18-11-7-4-8-12-18)13-14-27(19)21(29)17-9-5-3-6-10-17/h4,7-8,11-12,16-17,19H,3,5-6,9-10,13-15H2,1-2H3,(H,24,28)(H,25,31)/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=136.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.532 g/mol
• logS: -4.30009
• SlogP: 1.9893
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562016
• Sterimol/B1: 3.44375
• Sterimol/B2: 3.54897
• Sterimol/B3: 6.39988
• Sterimol/B4: 9.85878
• Sterimol/L: 17.7636

Surface and Volume Properties

• Accessible surface: 739.025
• Positive charged surface: 546.124
• Negative charged surface: 192.901
• Volume: 424.875
• Hydrophobic surface: 613.964
• Hydrophilic surface: 125.061

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: 1