ANALYTICONDISCOVERY-ZINC08300207

MMsINC code: MMs00041534

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₄
• SMILES: O(C)c1cc(O)c(cc1)CN1CC(CC)C(CC1)CC(=O)NCCNC(=O)C
• InChI: InChI=1/C21H33N3O4/c1-4-16-13-24(14-18-5-6-19(28-3)12-20(18)26)10-7-17(16)11-21(27)23-9-8-22-15(2)25/h5-6,12,16-17,26H,4,7-11,13-14H2,1-3H3,(H,22,25)(H,23,27)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=89.7974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.512 g/mol
• logS: -2.52488
• SlogP: 2.1577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676109
• Sterimol/B1: 2.41223
• Sterimol/B2: 2.55789
• Sterimol/B3: 6.09373
• Sterimol/B4: 9.64218
• Sterimol/L: 21.3092

Surface and Volume Properties

• Accessible surface: 706.947
• Positive charged surface: 539.329
• Negative charged surface: 167.618
• Volume: 393
• Hydrophobic surface: 538.482
• Hydrophilic surface: 168.465

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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