PUBCHEM-ZINC06712577

MMsINC code: MMs03846970

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)Cc1ncccc1
• InChI: InChI=1/C21H26N2O3/c1-2-26-18-11-9-16(10-12-18)20(15-17-7-3-5-13-22-17)23-14-6-4-8-19(23)21(24)25/h3,5,7,9-13,19-20H,2,4,6,8,14-15H2,1H3,(H,24,25)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=123.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -3.10806
• SlogP: 3.79867
• Reactive groups: 0

Topological Properties

• Globularity: 0.140493
• Sterimol/B1: 4.04926
• Sterimol/B2: 4.4831
• Sterimol/B3: 5.25293
• Sterimol/B4: 5.27425
• Sterimol/L: 17.0989

Surface and Volume Properties

• Accessible surface: 599.856
• Positive charged surface: 414.989
• Negative charged surface: 184.867
• Volume: 352.375
• Hydrophobic surface: 495.302
• Hydrophilic surface: 104.554

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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