ANALYTICONDISCOVERY-ZINC04277917

MMsINC code: MMs00035457

• Type: Neutral
• Formula: C₂₂H₄₀N₆O₄
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCN(C1)C(=O)NC(C)C)C(=O)NC(C)C
• InChI: InChI=1/C22H40N6O4/c1-14(2)24-21(31)27-10-11-28(22(32)25-15(3)4)18(13-27)20(30)26-17(19(23)29)12-16-8-6-5-7-9-16/h14-18H,5-13H2,1-4H3,(H2,23,29)(H,24,31)(H,25,32)(H,26,30)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=82.4842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.6 g/mol
• logS: -4.31799
• SlogP: 1.1491
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895116
• Sterimol/B1: 2.36389
• Sterimol/B2: 2.44217
• Sterimol/B3: 5.37677
• Sterimol/B4: 12.4185
• Sterimol/L: 16.8711

Surface and Volume Properties

• Accessible surface: 770.803
• Positive charged surface: 593.232
• Negative charged surface: 177.571
• Volume: 448.375
• Hydrophobic surface: 545.348
• Hydrophilic surface: 225.455

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