NCID-ZINC01718970

MMsINC code: MMs02344192

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: O(C(=O)C1C23N(c4c(C25C2N(CC5)CCCC2(C1)CC3)cccc4)C=O)C
• InChI: InChI=1/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/t16-,19-,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=136.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.461 g/mol
• logS: -3.12966
• SlogP: 2.4808
• Reactive groups: 0

Topological Properties

• Globularity: 0.307134
• Sterimol/B1: 2.15018
• Sterimol/B2: 3.11967
• Sterimol/B3: 5.19431
• Sterimol/B4: 9.66217
• Sterimol/L: 12.2046

Surface and Volume Properties

• Accessible surface: 551.18
• Positive charged surface: 415.595
• Negative charged surface: 135.585
• Volume: 347
• Hydrophobic surface: 486.99
• Hydrophilic surface: 64.19

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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