PUBCHEM-ZINC05357229

MMsINC code: MMs03247402

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C21H26N2O3/c1-13-7-6-10-18(15(13)3)23-20(24)12-26-21(25)17-11-14(2)22-19-9-5-4-8-16(17)19/h4-5,8-9,11,13,15,18H,6-7,10,12H2,1-3H3,(H,23,24)/t13-,15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=93.3905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -5.02924
• SlogP: 3.64092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300136
• Sterimol/B1: 1.969
• Sterimol/B2: 3.38133
• Sterimol/B3: 4.24971
• Sterimol/B4: 8.74831
• Sterimol/L: 19.4343

Surface and Volume Properties

• Accessible surface: 643.499
• Positive charged surface: 423.922
• Negative charged surface: 214.535
• Volume: 353
• Hydrophobic surface: 522.074
• Hydrophilic surface: 121.425

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1