PUBCHEM-ZINC03600588

MMsINC code: MMs03018759

• Type: Neutral
• Formula: C₂₁H₂₉NO₂
• SMILES: O(C(=O)CC1CCCCc2c1cccc2)C1CC2N(C(C1)CC2)C
• InChI: InChI=1/C21H29NO2/c1-22-17-10-11-18(22)14-19(13-17)24-21(23)12-16-8-3-2-6-15-7-4-5-9-20(15)16/h4-5,7,9,16-19H,2-3,6,8,10-14H2,1H3/t16-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=98.7356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.468 g/mol
• logS: -4.63019
• SlogP: 4.05507
• Reactive groups: 1

Topological Properties

• Globularity: 0.0478557
• Sterimol/B1: 2.70924
• Sterimol/B2: 4.49305
• Sterimol/B3: 4.78288
• Sterimol/B4: 5.27289
• Sterimol/L: 17.3838

Surface and Volume Properties

• Accessible surface: 583.555
• Positive charged surface: 427.221
• Negative charged surface: 156.334
• Volume: 338.25
• Hydrophobic surface: 559.112
• Hydrophilic surface: 24.443

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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