PUBCHEM-ZINC05412861

MMsINC code: MMs03261046

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₃
• SMILES: O(CC(O)CNC\C=C\C)c1ccc(NC(=O)NC2CCCCC2)cc1
• InChI: InChI=1/C20H31N3O3/c1-2-3-13-21-14-18(24)15-26-19-11-9-17(10-12-19)23-20(25)22-16-7-5-4-6-8-16/h2-3,9-12,16,18,21,24H,4-8,13-15H2,1H3,(H2,22,23,25)/b3-2+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=53.8031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.486 g/mol
• logS: -3.34074
• SlogP: 3.0462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0227392
• Sterimol/B1: 3.00932
• Sterimol/B2: 3.80286
• Sterimol/B3: 3.92255
• Sterimol/B4: 5.37458
• Sterimol/L: 24.7688

Surface and Volume Properties

• Accessible surface: 722.102
• Positive charged surface: 531.277
• Negative charged surface: 190.825
• Volume: 374
• Hydrophobic surface: 563.001
• Hydrophilic surface: 159.101

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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