PUBCHEM-ZINC06764077

MMsINC code: MMs03857619

• Type: Neutral
• Formula: C₁₉H₂₇FN₂O₂
• SMILES: Fc1ccc(cc1)CNC(=O)CCC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C19H27FN2O2/c1-13-4-3-5-17(14(13)2)22-19(24)11-10-18(23)21-12-15-6-8-16(20)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=37.0411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.435 g/mol
• logS: -3.95053
• SlogP: 3.4294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465873
• Sterimol/B1: 1.99552
• Sterimol/B2: 3.98109
• Sterimol/B3: 4.91845
• Sterimol/B4: 5.41876
• Sterimol/L: 19.7378

Surface and Volume Properties

• Accessible surface: 630.906
• Positive charged surface: 418.085
• Negative charged surface: 212.821
• Volume: 336.5
• Hydrophobic surface: 508.317
• Hydrophilic surface: 122.589

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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