COMGENEX-ZINC06835242

MMsINC code: MMs01214099

• Type: Neutral
• Formula: C₂₂H₃₁FN₃O₃+
• SMILES: Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CC[NH+](CC1)C
• InChI: InChI=1/C22H30FN3O3/c1-16-7-9-22(10-8-16)26(20(27)17-5-3-4-6-18(17)23)19(15-29-22)21(28)25-13-11-24(2)12-14-25/h3-6,16,19H,7-15H2,1-2H3/p+1/t16-,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=98.2188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.506 g/mol
• logS: -4.14272
• SlogP: 0.93
• Reactive groups: 0

Topological Properties

• Globularity: 0.114057
• Sterimol/B1: 2.49075
• Sterimol/B2: 3.44584
• Sterimol/B3: 4.32893
• Sterimol/B4: 8.94592
• Sterimol/L: 16.8233

Surface and Volume Properties

• Accessible surface: 646.553
• Positive charged surface: 499.824
• Negative charged surface: 146.729
• Volume: 395
• Hydrophobic surface: 543.524
• Hydrophilic surface: 103.029

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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